Chemical ID: 7976704

CN(C)CCOc1c(cccc1OC)\C=C(\c2ccccc2)/C(=O)O
Chemical ID:
7976704
Name [?]:
3-[2-(2-dimethylaminoethoxy)-3-methoxy-phenyl]-2-phenyl-prop-2-enoic acid
SMILES [?]:
CN(C)CCOc1c(cccc1OC)\C=C(\c2ccccc2)/C(=O)O
InChi [?]:
InChI=1/C20H23NO4/c1-21(2)12-13-25-19-16(10-7-11-18(19)24-3)14-17(20(22)23)15-8-5-4-6-9-15/h4-11,14H,12-13H2,1-3H3,(H,22,23)/b17-14-
InChi Info:
AuxInfo=1/1/N:1,3,14,20,19,21,10,18,22,9,11,4,5,15,17,8,16,12,7,23,2,24,25,13,6/E:(1,2)(5,6)(8,9)(22,23)/rA:25nCNCCCOCCCCCCOCCCCCCCCCCOO/rB:s1;s2;s2;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s13;s8;d15;s16;s17;d18;s19;d20;d17s21;s16;d23;s23;/rC:.6178,-.2987,-1.7897;.4886,-1.6057,-1.1317;.9526,-1.4299,.251;-.9484,-1.9022,-1.0603;-1.1484,-3.3522,-.6148;-.6627,-3.5119,.7196;-.8658,-4.8109,1.0583;-2.071,-5.2028,1.6626;-2.2677,-6.5469,2.0066;-1.2815,-7.4736,1.7513;-.0925,-7.0852,1.1553;.1161,-5.7614,.8035;1.2865,-5.3897,.219;2.0834,-6.5701,.1032;-3.1174,-4.2116,1.9324;-4.4035,-4.459,1.5564;-5.4942,-3.57,2.0187;-5.8047,-3.4902,3.3762;-6.8216,-2.6598,3.8006;-7.533,-1.9076,2.8829;-7.23,-1.9828,1.5351;-6.2112,-2.8048,1.0989;-4.7081,-5.607,.6929;-3.8041,-6.2612,.2099;-5.9904,-5.9357,.4356;

Chemical Details

Atom Count
Formula:C20H23NO4
All Atoms:48
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:8.75886
Area:548.283
Solvation:-4.94821
Coulombic:-49.4698
Bond Count [?]
All:49
Single:41
Double:8
Rotors:8
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:341.401
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.18
LogP (Chemaxon):-1.09

Name Annotations

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

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

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

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

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

Chemical MixSourceExternal IDDescriptorValue