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Chemical ID: 5282042

COc1ccc(c(c1OC)OC)C=C2C(=O)c3ccc(cc3O2)OC(=O)c4ccccc4Br

Chemical ID:

5282042

Name [?]:

[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylene]benzofuran-6-yl] 2-bromobenzoate

SMILES [?]:

COc1ccc(c(c1OC)OC)C=C2C(=O)c3ccc(cc3O2)OC(=O)c4ccccc4Br

InChi [?]:

InChI=1/C25H19BrO7/c1-29-19-11-8-14(23(30-2)24(19)31-3)12-21-22(27)17-10-9-15(13-20(17)33-21)32-25(28)16-6-4-5-7-18(16)26/h4-13H,1-3H3

InChi Info:

AuxInfo=1/0/N:1,12,10,29,30,28,31,5,19,18,4,13,21,6,20,27,17,32,3,22,14,15,7,8,25,33,16,26,2,11,9,24,23/rA:33nCOCCCCCCOCOCCCCOCCCCCCOOCOCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s6;w13;s14;d15;s15;s17;d18;s19;d20;d17s21;s14s22;s20;s24;d25;s25;s27;d28;s29;d30;d27s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₁₉BrO₇
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	10.6298
Area:	674.501
Solvation:	-6.23273
Coulombic:	-60.6584

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	7
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	511.318
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	5.28
LogP (Chemaxon):	4.59

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

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Chemical Mix	Source	External ID	Descriptor	Value