Chemical ID: 4902248

COc1cccc(c1C(=O)Oc2ccc3c(c2)OC(=Cc4cccc(c4)Cl)C3=O)OC
Chemical ID:
4902248
Name [?]:
[2-[(3-chlorophenyl)methylene]-3-oxo-benzofuran-6-yl] 2,6-dimethoxybenzoate
SMILES [?]:
COc1cccc(c1C(=O)Oc2ccc3c(c2)OC(=Cc4cccc(c4)Cl)C3=O)OC
InChi [?]:
InChI=1/C24H17ClO6/c1-28-18-7-4-8-19(29-2)22(18)24(27)30-16-9-10-17-20(13-16)31-21(23(17)26)12-14-5-3-6-15(25)11-14/h3-13H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,31,23,5,22,24,4,6,13,14,26,20,17,21,25,12,15,3,7,16,19,8,28,9,27,29,10,2,30,11,18/E:(1,2)(7,8)(18,19)(28,29)/rA:31nCOCCCCCCCOOCCCCCCOCCCCCCCCClCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s16;s18;w19;s20;s21;d22;s23;d24;d21s25;s25;s15s19;d28;s7;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H17ClO6
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:11.0769
Area:662.077
Solvation:-5.475
Coulombic:-52.9902
Bond Count [?]
All:34
Single:22
Double:12
Rotors:6
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:436.841
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:5.59
LogP (Chemaxon):4.57

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Descriptor Annotations

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