ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7975914

$CCOc1ccc(cc1OCC)\C=C(\c2ccc(c(c2)OC)OC)/C(=O)O$

Chemical ID:

7975914

Name [?]:

3-(3,4-diethoxyphenyl)-2-(3,4-dimethoxyphenyl)-prop-2-enoic acid

SMILES [?]:

CCOc1ccc(cc1OCC)\C=C(\c2ccc(c(c2)OC)OC)/C(=O)O

InChi [?]:

InChI=1/C21H24O6/c1-5-26-18-9-7-14(12-20(18)27-6-2)11-16(21(22)23)15-8-10-17(24-3)19(13-15)25-4/h7-13H,5-6H2,1-4H3,(H,22,23)/b16-11-

InChi Info:

AuxInfo=1/1/N:1,12,24,22,2,11,6,16,5,17,13,8,20,7,15,14,18,4,19,9,25,26,27,23,21,3,10/E:(22,23)/rA:27nCCOCCCCCCOCCCCCCCCCCOCOCCOO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s7;d13;s14;s15;d16;s17;d18;d15s19;s19;s21;s18;s23;s14;d25;s25;/rC:-.5943,1.3327,-2.0032;-.5361,-.1798,-1.7797;-1.383,-.5323,-.684;-1.2908,-1.8791,-.5341;-.4693,-2.6148,-1.3783;-.3708,-3.9806,-1.2314;-1.1008,-4.6308,-.228;-1.929,-3.8873,.6228;-2.0168,-2.5179,.4708;-2.8194,-1.7927,1.2951;-3.4285,-2.7181,2.1976;-4.3495,-1.9628,3.1579;-.9987,-6.0855,-.069;.2185,-6.6939,-.1326;.3056,-8.1708,-.1999;-.1345,-8.9464,.873;-.0529,-10.3222,.8092;.4667,-10.9373,-.3199;.9081,-10.1686,-1.3941;.8225,-8.7893,-1.3384;1.4177,-10.7742,-2.4999;1.7771,-9.7343,-3.4118;.5457,-12.2935,-.3782;.024,-12.7911,.8556;1.4446,-5.8851,-.1346;1.3821,-4.6858,.0552;2.6397,-6.4728,-.3468;

Chemical Details

Atom Count

Formula:	C₂₁H₂₄O₆
All Atoms:	51
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	6.20406
Area:	602.751
Solvation:	-8.86473
Coulombic:	-55.9592

Bond Count [?]

All:	52
Single:	44
Double:	8
Rotors:	9
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	372.412
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.74
LogP (Chemaxon):	3.32

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value