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Chemical ID: 7040521

CCOc1ccc2c(c1)c(c(o2)c3ccccc3)C(=O)Oc4cccc(c4)C=CC(=O)c5ccc(cc5)Cl

Chemical ID:

7040521

Name [?]:

[3-[3-(4-chlorophenyl)-3-oxo-prop-1-enyl]phenyl] 5-ethoxy-2-phenyl-benzofuran-3-carboxylate

SMILES [?]:

CCOc1ccc2c(c1)c(c(o2)c3ccccc3)C(=O)Oc4cccc(c4)C=CC(=O)c5ccc(cc5)Cl

InChi [?]:

InChI=1/C32H23ClO5/c1-2-36-25-16-18-29-27(20-25)30(31(38-29)23-8-4-3-5-9-23)32(35)37-26-10-6-7-21(19-26)11-17-28(34)22-12-14-24(33)15-13-22/h3-20H,2H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,16,15,17,24,25,14,18,23,28,33,37,34,36,5,29,6,27,9,26,32,13,35,4,22,8,30,7,10,11,19,38,31,20,3,21,12/E:(4,5)(8,9)(12,13)(14,15)/rA:38nCCOCCCCCCCCOCCCCCCCOOCCCCCCCCCOCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;d10;s7s11;s11;s13;d14;s15;d16;d13s17;s10;d19;s19;s21;s22;d23;s24;d25;d22s26;s26;w28;s29;d30;s30;s32;d33;s34;d35;d32s36;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₂H₂₃ClO₅
All Atoms:	61
Heavy Atoms:	38
Chiral Atoms:	0

ZAP Information [?]

Total:	15.0913
Area:	800.467
Solvation:	-4.92034
Coulombic:	-47.0296

Bond Count [?]

All:	42
Single:	26
Double:	16
Rotors:	9
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	522.975
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	8.22
LogP (Chemaxon):	7.88

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value