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Chemical ID: 7048506

COC(=O)c1ccc(cc1)C=C2C(=O)c3ccc(cc3O2)OCC(=O)c4ccc(cc4)Br

Chemical ID:

7048506

Name [?]:

methyl 4-[[6-[2-(4-bromophenyl)-2-oxo-ethoxy]-3-oxo-benzofuran-2-ylidene]methyl]benzoate

SMILES [?]:

COC(=O)c1ccc(cc1)C=C2C(=O)c3ccc(cc3O2)OCC(=O)c4ccc(cc4)Br

InChi [?]:

InChI=1/C25H17BrO6/c1-30-25(29)17-4-2-15(3-5-17)12-23-24(28)20-11-10-19(13-22(20)32-23)31-14-21(27)16-6-8-18(26)9-7-16/h2-13H,14H2,1H3

InChi Info:

AuxInfo=1/0/N:1,7,9,6,10,27,31,28,30,17,16,11,19,23,8,26,5,29,18,15,24,20,12,13,3,32,25,14,4,2,22,21/E:(2,3)(4,5)(6,7)(8,9)/rA:32nCOCOCCCCCCCCCOCCCCCCOOCCOCCCCCCBr/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;w11;s12;d13;s13;s15;d16;s17;d18;d15s19;s12s20;s18;s22;s23;d24;s24;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₁₇BrO₆
All Atoms:	49
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	11.2557
Area:	696.715
Solvation:	-6.16219
Coulombic:	-53.4495

Bond Count [?]

All:	35
Single:	22
Double:	13
Rotors:	7
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	493.303
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	5.6
LogP (Chemaxon):	4.48

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