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Chemical ID: 7040444

COc1ccc(c(c1)C(=O)C=Cc2ccc(c(c2)OC)OC(=O)c3ccccc3Br)OC

Chemical ID:

7040444

Name [?]:

[4-[3-(2,5-dimethoxyphenyl)-3-oxo-prop-1-enyl]-2-methoxy-phenyl] 2-bromobenzoate

SMILES [?]:

COc1ccc(c(c1)C(=O)C=Cc2ccc(c(c2)OC)OC(=O)c3ccccc3Br)OC

InChi [?]:

InChI=1/C25H21BrO6/c1-29-17-10-13-22(30-2)19(15-17)21(27)11-8-16-9-12-23(24(14-16)31-3)32-25(28)18-6-4-5-7-20(18)26/h4-15H,1-3H3

InChi Info:

AuxInfo=1/0/N:1,32,20,26,27,25,28,12,14,4,11,15,5,18,8,13,3,24,7,29,9,6,16,17,22,30,10,23,2,31,19,21/rA:32nCOCCCCCCCOCCCCCCCCOCOCOCCCCCCBrOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s9;w11;s12;s13;d14;s15;d16;d13s17;s17;s19;s16;s21;d22;s22;s24;d25;s26;d27;d24s28;s29;s6;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₁BrO₆
All Atoms:	53
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	9.814
Area:	690.879
Solvation:	-7.45798
Coulombic:	-50.212

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	9
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	497.335
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	5.62
LogP (Chemaxon):	5.28

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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