Chemical ID: 5276796

CCC(=O)Oc1ccc2c(c1)OC(=Cc3cccc(c3)Cl)C2=O
Chemical ID:
5276796
Name [?]:
[2-[(3-chlorophenyl)methylene]-3-oxo-benzofuran-6-yl] propanoate
SMILES [?]:
CCC(=O)Oc1ccc2c(c1)OC(=Cc3cccc(c3)Cl)C2=O
InChi [?]:
InChI=1/C18H13ClO4/c1-2-17(20)22-13-6-7-14-15(10-13)23-16(18(14)21)9-11-4-3-5-12(19)8-11/h3-10H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,17,16,18,7,8,20,14,11,15,19,6,9,10,13,3,22,21,4,23,5,12/rA:23nCCCOOCCCCCCOCCCCCCCCClCO/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s19;s9s13;d22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H13ClO4
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:10.6829
Area:535.678
Solvation:-2.70907
Coulombic:-36.8481
Bond Count [?]
All:25
Single:16
Double:9
Rotors:4
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:328.746
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:4.29
LogP (Chemaxon):3.98

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