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Chemical ID: 7040334

COc1cc(ccc1OC(=O)c2ccc(cc2)Br)C=CC(=O)c3ccc(cc3)Cl

Chemical ID:

7040334

Name [?]:

[4-[3-(4-chlorophenyl)-3-oxo-prop-1-enyl]-2-methoxy-phenyl] 4-bromobenzoate

SMILES [?]:

COc1cc(ccc1OC(=O)c2ccc(cc2)Br)C=CC(=O)c3ccc(cc3)Cl

InChi [?]:

InChI=1/C23H16BrClO4/c1-28-22-14-15(2-12-20(26)16-6-10-19(25)11-7-16)3-13-21(22)29-23(27)17-4-8-18(24)9-5-17/h2-14H,1H3

InChi Info:

AuxInfo=1/0/N:1,19,6,13,17,24,28,14,16,25,27,20,7,4,5,23,12,15,26,21,8,3,10,18,29,22,11,2,9/E:(4,5)(6,7)(8,9)(10,11)/rA:29nCOCCCCCCOCOCCCCCCBrCCCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;s5;w19;s20;d21;s21;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₆BrClO₄
All Atoms:	45
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	12.6596
Area:	669.891
Solvation:	-4.08769
Coulombic:	-39.4657

Bond Count [?]

All:	31
Single:	19
Double:	12
Rotors:	7
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	471.727
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	6.42
LogP (Chemaxon):	6.3

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