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Chemical ID: 7039909

Cc1ccc(cc1)C(=O)C=Cc2ccc(cc2)OC(=O)c3ccccc3Br

Chemical ID:

7039909

Name [?]:

[4-[3-oxo-3-(p-tolyl)prop-1-enyl]phenyl] 2-bromobenzoate

SMILES [?]:

Cc1ccc(cc1)C(=O)C=Cc2ccc(cc2)OC(=O)c3ccccc3Br

InChi [?]:

InChI=1/C23H17BrO3/c1-16-6-11-18(12-7-16)22(25)15-10-17-8-13-19(14-9-17)27-23(26)20-4-2-3-5-21(20)24/h2-15H,1H3

InChi Info:

AuxInfo=1/0/N:1,23,24,22,25,3,7,13,17,11,4,6,14,16,10,2,12,5,15,21,26,8,19,27,9,20,18/E:(6,7)(8,9)(11,12)(13,14)/rA:27nCCCCCCCCOCCCCCCCCOCOCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;w10;s11;s12;d13;s14;d15;d12s16;s15;s18;d19;s19;s21;d22;s23;d24;d21s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₇BrO₃
All Atoms:	44
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	12.3687
Area:	611.308
Solvation:	-2.91402
Coulombic:	-31.8655

Bond Count [?]

All:	29
Single:	17
Double:	12
Rotors:	6
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	421.283
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	6.58
LogP (Chemaxon):	6.5

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