Chemical ID: 5290440

COc1ccc(c(c1OC)OC)C=C2C(=O)c3ccc(cc3O2)OCc4ccccc4Cl
Chemical ID:
5290440
Name [?]:
6-[(2-chlorophenyl)methoxy]-2-[(2,3,4-trimethoxyphenyl)methylene]benzofuran-3-one
SMILES [?]:
COc1ccc(c(c1OC)OC)C=C2C(=O)c3ccc(cc3O2)OCc4ccccc4Cl
InChi [?]:
InChI=1/C25H21ClO6/c1-28-20-11-8-15(24(29-2)25(20)30-3)12-22-23(27)18-10-9-17(13-21(18)32-22)31-14-16-6-4-5-7-19(16)26/h4-13H,14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,12,10,28,29,27,30,5,19,18,4,13,21,25,6,26,20,17,31,3,22,14,15,7,8,32,16,2,11,9,24,23/rA:32nCOCCCCCCOCOCCCCOCCCCCCOOCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s6;w13;s14;d15;s15;s17;d18;s19;d20;d17s21;s14s22;s20;s24;s25;s26;d27;s28;d29;d26s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H21ClO6
All Atoms:32
Heavy Atoms:32
Chiral Atoms:0
ZAP Information [?]
Total:10.3518
Area:669.985
Solvation:-6.39786
Coulombic:-49.9432
Bond Count [?]
All:35
Single:24
Double:11
Rotors:7
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:452.883
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:5.22
LogP (Chemaxon):4.62

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