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Chemical ID: 5416545

COC(=O)c1ccc(cc1)COc2ccccc2C=CC(=O)c3ccc(cc3)Br

Chemical ID:

5416545

Name [?]:

methyl 4-[[2-[3-(4-bromophenyl)-3-oxo-prop-1-enyl]phenoxy]methyl]benzoate

SMILES [?]:

COC(=O)c1ccc(cc1)COc2ccccc2C=CC(=O)c3ccc(cc3)Br

InChi [?]:

InChI=1/C24H19BrO4/c1-28-24(27)20-8-6-17(7-9-20)16-29-23-5-3-2-4-19(23)12-15-22(26)18-10-13-21(25)14-11-18/h2-15H,16H2,1H3

InChi Info:

AuxInfo=1/0/N:1,16,15,17,14,7,9,6,10,24,28,19,25,27,20,11,8,23,18,5,26,21,13,3,29,22,4,2,12/E:(6,7)(8,9)(10,11)(13,14)/rA:29nCOCOCCCCCCCOCCCCCCCCCOCCCCCCBr/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;s11;s12;s13;d14;s15;d16;d13s17;s18;w19;s20;d21;s21;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₁₉BrO₄
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	11.8848
Area:	651.193
Solvation:	-4.39504
Coulombic:	-39.2719

Bond Count [?]

All:	31
Single:	19
Double:	12
Rotors:	8
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	451.309
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	6.21
LogP (Chemaxon):	5.88

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

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Chemical Mix	Source	External ID	Descriptor	Value