Chemical ID: 5580145

COc1c2ccoc2cc(c1C(=O)C=Cc3ccc(cc3)Cl)O
Chemical ID:
5580145
Name [?]:
3-(4-chlorophenyl)-1-(6-hydroxy-4-methoxy-benzofuran-5-yl)-prop-2-en-1-one
SMILES [?]:
COc1c2ccoc2cc(c1C(=O)C=Cc3ccc(cc3)Cl)O
InChi [?]:
InChI=1/C18H13ClO4/c1-22-18-13-8-9-23-16(13)10-15(21)17(18)14(20)7-4-11-2-5-12(19)6-3-11/h2-10,21H,1H3
InChi Info:
AuxInfo=1/0/N:1,17,21,15,18,20,14,5,6,9,16,19,4,12,10,8,11,3,22,13,23,2,7/E:(2,3)(5,6)/rA:23nCOCCCCOCCCCCOCCCCCCCCClO/rB:s1;s2;s3;s4;d5;s6;d4s7;s8;d9;d3s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s19;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H13ClO4
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:7.76415
Area:495.851
Solvation:-4.63212
Coulombic:-39.3712
Bond Count [?]
All:25
Single:16
Double:9
Rotors:4
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:328.746
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:4.45
LogP (Chemaxon):5.22

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Descriptor Annotations

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