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Chemical ID: 7040106

COc1cccc(c1C(=O)Oc2ccc(cc2)C(=O)C=Cc3c(cccc3Cl)F)OC

Chemical ID:

7040106

Name [?]:

[4-[3-(2-chloro-6-fluoro-phenyl)prop-2-enoyl]phenyl] 2,6-dimethoxybenzoate

SMILES [?]:

COc1cccc(c1C(=O)Oc2ccc(cc2)C(=O)C=Cc3c(cccc3Cl)F)OC

InChi [?]:

InChI=1/C24H18ClFO5/c1-29-21-7-4-8-22(30-2)23(21)24(28)31-16-11-9-15(10-12-16)20(27)14-13-17-18(25)5-3-6-19(17)26/h3-14H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,31,25,5,26,24,4,6,14,16,13,17,21,20,15,12,22,27,23,18,3,7,8,9,28,29,19,10,2,30,11/E:(1,2)(7,8)(9,10)(11,12)(21,22)(29,30)/rA:31nCOCCCCCCCOOCCCCCCCOCCCCCCCCClFOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;d18;s18;w20;s21;s22;d23;s24;d25;d22s26;s27;s23;s7;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₁₈ClFO₅
All Atoms:	49
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	10.3234
Area:	671.016
Solvation:	-6.45201
Coulombic:	-48.2824

Bond Count [?]

All:	33
Single:	21
Double:	12
Rotors:	8
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	440.848
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	5.96
LogP (Chemaxon):	5.39

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