ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7040156

COc1cccc(c1)C(=O)Oc2ccc(cc2OC)C=CC(=O)c3ccc(cc3OC)OC

Chemical ID:

7040156

Name [?]:

[4-[3-(2,4-dimethoxyphenyl)-3-oxo-prop-1-enyl]-2-methoxy-phenyl] 3-methoxybenzoate

SMILES [?]:

COc1cccc(c1)C(=O)Oc2ccc(cc2OC)C=CC(=O)c3ccc(cc3OC)OC

InChi [?]:

InChI=1/C26H24O7/c1-29-19-7-5-6-18(15-19)26(28)33-23-13-9-17(14-25(23)32-4)8-12-22(27)21-11-10-20(30-2)16-24(21)31-3/h5-16H,1-4H3

InChi Info:

AuxInfo=1/0/N:1,33,31,19,5,6,4,20,14,26,25,21,13,16,8,28,15,7,3,27,24,22,12,29,17,9,23,10,2,32,30,18,11/rA:33nCOCCCCCCCOOCCCCCCOCCCCOCCCCCCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;s18;s15;w20;s21;d22;s22;s24;d25;s26;d27;d24s28;s29;s30;s27;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₄O₇
All Atoms:	57
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	8.96441
Area:	707.375
Solvation:	-8.71996
Coulombic:	-56.934

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	10
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	448.465
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	4.74
LogP (Chemaxon):	4.23

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