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Chemical ID: 7040211

Cc1ccc(cc1)C(=O)C=Cc2ccc(c(c2)OC)OC(=O)c3ccccc3Br

Chemical ID:

7040211

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1)C(=O)C=Cc2ccc(c(c2)OC)OC(=O)c3ccccc3Br

InChi [?]:

InChI=1/C24H19BrO4/c1-16-7-11-18(12-8-16)21(26)13-9-17-10-14-22(23(15-17)28-2)29-24(27)19-5-3-4-6-20(19)25/h3-15H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,19,25,26,24,27,3,7,11,13,4,6,10,14,17,2,12,5,23,28,8,15,16,21,29,9,22,18,20/E:(7,8)(11,12)/rA:29nCCCCCCCCOCCCCCCCCOCOCOCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;w10;s11;s12;d13;s14;d15;d12s16;s16;s18;s15;s20;d21;s21;s23;d24;s25;d26;d23s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₁₉BrO₄
All Atoms:	48
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	11.8737
Area:	639.767
Solvation:	-4.12048
Coulombic:	-39.1635

Bond Count [?]

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

Chemical Properties

Molecular Weight:	451.309
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	6.23
LogP (Chemaxon):	6.25

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