Chemical ID: 5789701

COc1ccc(c(c1)OC)C=CC(=O)c2ccccc2O
Chemical ID:
5789701
Name [?]:
3-(2,4-dimethoxyphenyl)-1-(2-hydroxyphenyl)-prop-2-en-1-one
SMILES [?]:
COc1ccc(c(c1)OC)C=CC(=O)c2ccccc2O
InChi [?]:
InChI=1/C17H16O4/c1-20-13-9-7-12(17(11-13)21-2)8-10-16(19)14-5-3-4-6-15(14)18/h3-11,18H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,17,18,16,19,5,11,4,12,8,6,3,15,20,13,7,21,14,2,9/rA:21nCOCCCCCCOCCCCOCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;w11;s12;d13;s13;s15;d16;s17;d18;d15s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H16O4
All Atoms:21
Heavy Atoms:21
Chiral Atoms:0
ZAP Information [?]
Total:6.32822
Area:472.232
Solvation:-5.47757
Coulombic:-39.3827
Bond Count [?]
All:22
Single:14
Double:8
Rotors:5
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:284.307
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:3.7
LogP (Chemaxon):3.87

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