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Chemical ID: 7040424

COc1ccc2c(c1)c(c(o2)c3ccccc3)C(=O)Oc4ccc(cc4)C(=O)C=Cc5ccc(cc5)F

Chemical ID:

7040424

Name [?]:

[4-[3-(4-fluorophenyl)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=Cc5ccc(cc5)F

InChi [?]:

InChI=1/C31H21FO5/c1-35-25-16-18-28-26(19-25)29(30(37-28)22-5-3-2-4-6-22)31(34)36-24-14-10-21(11-15-24)27(33)17-9-20-7-12-23(32)13-8-20/h2-19H,1H3

InChi Info:

AuxInfo=1/0/N:1,15,14,16,13,17,32,36,30,23,25,33,35,22,26,4,29,5,8,31,24,12,34,21,3,7,27,6,9,10,18,37,28,19,2,20,11/E:(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)/rA:37nCOCCCCCCCCOCCCCCCCOOCCCCCCCOCCCCCCCCF/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;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₁H₂₁FO₅
All Atoms:	58
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	12.5908
Area:	738.247
Solvation:	-5.86535
Coulombic:	-49.5525

Bond Count [?]

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

Chemical Properties

Molecular Weight:	492.494
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	7.34
LogP (Chemaxon):	7.16

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