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Chemical ID: 7040480

COc1ccc2c(c1)c(c(o2)c3ccccc3)C(=O)Oc4ccc(cc4)C(=O)C=Cc5ccccc5Cl

Chemical ID:

7040480

Name [?]:

[4-[3-(2-chlorophenyl)prop-2-enoyl]phenyl] 5-methoxy-2-phenyl-benzofuran-3-carboxylate

SMILES [?]:

COc1ccc2c(c1)c(c(o2)c3ccccc3)C(=O)Oc4ccc(cc4)C(=O)C=Cc5ccccc5Cl

InChi [?]:

InChI=1/C31H21ClO5/c1-35-24-16-18-28-25(19-24)29(30(37-28)22-8-3-2-4-9-22)31(34)36-23-14-11-21(12-15-23)27(33)17-13-20-7-5-6-10-26(20)32/h2-19H,1H3

InChi Info:

AuxInfo=1/0/N:1,15,14,16,33,34,32,13,17,35,23,25,30,22,26,4,29,5,8,31,24,12,21,3,7,36,27,6,9,10,18,37,28,19,2,20,11/E:(3,4)(8,9)(11,12)(14,15)/rA:37nCOCCCCCCCCOCCCCCCCOOCCCCCCCOCCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s6s10;s10;s12;d13;s14;d15;d12s16;s9;d18;s18;s20;s21;d22;s23;d24;d21s25;s24;d27;s27;w29;s30;s31;d32;s33;d34;d31s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₁H₂₁ClO₅
All Atoms:	58
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	14.041
Area:	761.386
Solvation:	-4.99366
Coulombic:	-46.8321

Bond Count [?]

All:	41
Single:	25
Double:	16
Rotors:	8
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	508.948
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	7.8
LogP (Chemaxon):	7.54

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value