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Chemical ID: 7040317

COc1ccc(c(c1)C(=O)C=Cc2ccc(cc2)OC(=O)c3ccccc3Br)OC

Chemical ID:

7040317

Name [?]:

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

SMILES [?]:

COc1ccc(c(c1)C(=O)C=Cc2ccc(cc2)OC(=O)c3ccccc3Br)OC

InChi [?]:

InChI=1/C24H19BrO5/c1-28-18-12-14-23(29-2)20(15-18)22(26)13-9-16-7-10-17(11-8-16)30-24(27)19-5-3-4-6-21(19)25/h3-15H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,30,24,25,23,26,14,18,12,15,17,4,11,5,8,13,16,3,22,7,27,9,6,20,28,10,21,2,29,19/E:(7,8)(10,11)/rA:30nCOCCCCCCCOCCCCCCCCOCOCCCCCCBrOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s9;w11;s12;s13;d14;s15;d16;d13s17;s16;s19;d20;s20;s22;d23;s24;d25;d22s26;s27;s6;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₁₉BrO₅
All Atoms:	49
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	10.1681
Area:	660.331
Solvation:	-6.34016
Coulombic:	-42.8999

Bond Count [?]

All:	32
Single:	20
Double:	12
Rotors:	8
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	467.309
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	5.98
LogP (Chemaxon):	5.53

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