Chemical ID: 7461265

c1ccc(c(c1)C=C2C(=O)c3ccc(cc3O2)OC(=O)c4ccc(cc4)N(=O)=O)Cl
Chemical ID:
7461265
Name [?]:
[2-[(2-chlorophenyl)methylene]-3-oxo-benzofuran-6-yl] 4-nitrobenzoate
SMILES [?]:
c1ccc(c(c1)C=C2C(=O)c3ccc(cc3O2)OC(=O)c4ccc(cc4)N(=O)=O)Cl
InChi [?]:
InChI=1/C22H12ClNO6/c23-18-4-2-1-3-14(18)11-20-21(25)17-10-9-16(12-19(17)30-20)29-22(26)13-5-7-15(8-6-13)24(27)28/h1-12H
InChi Info:
AuxInfo=1/0/N:1,2,6,3,22,26,23,25,13,12,7,15,21,5,24,14,11,4,16,8,9,19,30,27,10,20,28,29,18,17/E:(5,6)(7,8)(27,28)/CRV:24.5/rA:30nCCCCCCCCCOCCCCCCOOCOCCCCCCNOOCl/rB:s1;d2;s3;d4;d1s5;s5;w7;s8;d9;s9;s11;d12;s13;d14;d11s15;s8s16;s14;s18;d19;s19;s21;d22;s23;d24;d21s25;s24;d27;d27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H12ClNO6
All Atoms:42
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:7.55352
Area:642.514
Solvation:-8.50933
Coulombic:-50.151
Bond Count [?]
All:33
Single:19
Double:14
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:421.787
H-Bond Donors:0
H-Bond Acceptors:7
XLogP:5.65
LogP (Chemaxon):5.03

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