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Chemical ID: 5268453

COc1cc(cc(c1OC)OC)C(=O)Oc2ccc3c(c2)OC(=Cc4ccccc4Br)C3=O

Chemical ID:

5268453

Name [?]:

[2-[(2-bromophenyl)methylene]-3-oxo-benzofuran-6-yl] 3,4,5-trimethoxybenzoate

SMILES [?]:

COc1cc(cc(c1OC)OC)C(=O)Oc2ccc3c(c2)OC(=Cc4ccccc4Br)C3=O

InChi [?]:

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

InChi Info:

AuxInfo=1/0/N:1,12,10,27,28,26,29,17,18,24,4,6,21,25,5,16,19,30,20,23,3,7,32,8,13,31,33,14,2,11,9,15,22/E:(1,2)(11,12)(21,22)(29,30)/rA:33nCOCCCCCCOCOCCOOCCCCCCOCCCCCCCCBrCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;d13;s13;s15;s16;d17;s18;d19;d16s20;s20;s22;w23;s24;s25;d26;s27;d28;d25s29;s30;s19s23;d32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	10.3239
Area:	694.472
Solvation:	-7.0379
Coulombic:	-59.0194

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:	5.27
LogP (Chemaxon):	4.59

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