Chemical ID: 4571928

COc1cccc(c1OC)C=C2C(=O)c3ccc(cc3O2)O
Chemical ID:
4571928
Name [?]:
2-[(2,3-dimethoxyphenyl)methylene]-6-hydroxy-benzofuran-3-one
SMILES [?]:
COc1cccc(c1OC)C=C2C(=O)c3ccc(cc3O2)O
InChi [?]:
InChI=1/C17H14O5/c1-20-13-5-3-4-10(17(13)21-2)8-15-16(19)12-7-6-11(18)9-14(12)22-15/h3-9,18H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,5,6,4,17,16,11,19,7,18,15,3,20,12,13,8,22,14,2,9,21/rA:22nCOCCCCCCOCCCCOCCCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;w11;s12;d13;s13;s15;d16;s17;d18;d15s19;s12s20;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H14O5
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:6.40999
Area:472.221
Solvation:-5.39553
Coulombic:-48.3543
Bond Count [?]
All:24
Single:16
Double:8
Rotors:3
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:298.29
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:2.79
LogP (Chemaxon):2.54

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