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Chemical ID: 4403596

COc1ccc(c(c1)OC(=O)c2ccc(c(c2)OC)OC)C(=O)C=Cc3ccccc3Cl

Chemical ID:

4403596

Name [?]:

[2-[3-(2-chlorophenyl)prop-2-enoyl]-5-methoxy-phenyl] 3,4-dimethoxybenzoate

SMILES [?]:

COc1ccc(c(c1)OC(=O)c2ccc(c(c2)OC)OC)C(=O)C=Cc3ccccc3Cl

InChi [?]:

InChI=1/C25H21ClO6/c1-29-18-10-11-19(21(27)12-8-16-6-4-5-7-20(16)26)23(15-18)32-25(28)17-9-13-22(30-2)24(14-17)31-3/h4-15H,1-3H3

InChi Info:

AuxInfo=1/0/N:1,21,19,28,29,27,30,25,13,4,5,24,14,17,8,26,12,3,6,31,22,15,7,16,10,32,23,11,2,20,18,9/rA:32nCOCCCCCCOCOCCCCCCOCOCCOCCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;s18;s15;s20;s6;d22;s22;w24;s25;s26;d27;s28;d29;d26s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₁ClO₆
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	8.77322
Area:	654.221
Solvation:	-7.58232
Coulombic:	-50.2058

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	9
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	452.883
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	5.45
LogP (Chemaxon):	5.0

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value