Chemical ID: 7047776

CCC(=O)Oc1ccc2c(c1)OC(=Cc3ccc(cc3)Cl)C2=O
Chemical ID:
7047776
Name [?]:
[2-[(4-chlorophenyl)methylene]-3-oxo-benzofuran-6-yl] propanoate
SMILES [?]:
CCC(=O)Oc1ccc2c(c1)OC(=Cc3ccc(cc3)Cl)C2=O
InChi [?]:
InChI=1/C18H13ClO4/c1-2-17(20)22-13-7-8-14-15(10-13)23-16(18(14)21)9-11-3-5-12(19)6-4-11/h3-10H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,16,20,17,19,7,8,14,11,15,18,6,9,10,13,3,22,21,4,23,5,12/E:(3,4)(5,6)/rA:23nCCCOOCCCCCCOCCCCCCCCClCO/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s18;s9s13;d22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H13ClO4
All Atoms:36
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:10.7354
Area:538.313
Solvation:-2.72241
Coulombic:-36.8144
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

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Descriptor Annotations

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