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Chemical ID: 4903584

COc1cc(c(cc1OC)OC)C=C2C(=O)c3ccc(cc3O2)OCc4ccc(cc4)Br

Chemical ID:

4903584

Name [?]:

6-[(4-bromophenyl)methoxy]-2-[(2,4,5-trimethoxyphenyl)methylene]benzofuran-3-one

SMILES [?]:

COc1cc(c(cc1OC)OC)C=C2C(=O)c3ccc(cc3O2)OCc4ccc(cc4)Br

InChi [?]:

InChI=1/C25H21BrO6/c1-28-20-13-23(30-3)22(29-2)10-16(20)11-24-25(27)19-9-8-18(12-21(19)32-24)31-14-15-4-6-17(26)7-5-15/h4-13H,14H2,1-3H3

InChi Info:

AuxInfo=1/0/N:12,1,10,27,31,28,30,19,18,4,13,21,7,25,26,5,29,20,17,6,22,3,8,14,15,32,16,11,2,9,24,23/E:(4,5)(6,7)/rA:32nCOCCCCCCOCOCCCCOCCCCCCOOCCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s5;w13;s14;d15;s15;s17;d18;s19;d20;d17s21;s14s22;s20;s24;s25;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	8.89138
Area:	673.276
Solvation:	-7.94053
Coulombic:	-46.51

Bond Count [?]

All:	35
Single:	24
Double:	11
Rotors:	7
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	497.335
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	5.53
LogP (Chemaxon):	4.89

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