Chemical ID: 4572282

CCOc1ccc2c(c1)c(c(o2)C)C(=O)Oc3ccc4c(c3)OC(=Cc5ccccc5Cl)C4=O
Chemical ID:
4572282
Name [?]:
[2-[(2-chlorophenyl)methylene]-3-oxo-benzofuran-6-yl] 5-ethoxy-2-methyl-benzofuran-3-carboxylate
SMILES [?]:
CCOc1ccc2c(c1)c(c(o2)C)C(=O)Oc3ccc4c(c3)OC(=Cc5ccccc5Cl)C4=O
InChi [?]:
InChI=1/C27H19ClO6/c1-3-31-17-9-11-22-20(13-17)25(15(2)32-22)27(30)33-18-8-10-19-23(14-18)34-24(26(19)29)12-16-6-4-5-7-21(16)28/h4-14H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,13,2,28,29,27,30,18,5,19,6,25,9,22,11,26,4,17,20,8,31,7,21,24,10,33,14,32,34,15,3,12,16,23/rA:34nCCOCCCCCCCCOCCOOCCCCCCOCCCCCCCCClCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;d10;s7s11;s11;s10;d14;s14;s16;s17;d18;s19;d20;d17s21;s21;s23;w24;s25;s26;d27;s28;d29;d26s30;s31;s20s24;d33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H19ClO6
All Atoms:34
Heavy Atoms:34
Chiral Atoms:0
ZAP Information [?]
Total:13.3053
Area:714.796
Solvation:-4.56457
Coulombic:-52.4411
Bond Count [?]
All:38
Single:25
Double:13
Rotors:6
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:474.889
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:6.29
LogP (Chemaxon):5.76

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Descriptor Annotations

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