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Chemical ID: 7048502

COc1ccc(c(c1)OC)C=C2C(=O)c3ccc(cc3O2)OCC(=O)c4ccc(cc4)Br

Chemical ID:

7048502

Name [?]:

6-[2-(4-bromophenyl)-2-oxo-ethoxy]-2-[(2,4-dimethoxyphenyl)methylene]benzofuran-3-one

SMILES [?]:

COc1ccc(c(c1)OC)C=C2C(=O)c3ccc(cc3O2)OCC(=O)c4ccc(cc4)Br

InChi [?]:

InChI=1/C25H19BrO6/c1-29-18-8-5-16(22(12-18)30-2)11-24-25(28)20-10-9-19(13-23(20)32-24)31-14-21(27)15-3-6-17(26)7-4-15/h3-13H,14H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,10,27,31,5,28,30,4,17,16,11,8,19,23,26,6,29,3,18,15,24,7,20,12,13,32,25,14,2,9,22,21/E:(3,4)(6,7)/rA:32nCOCCCCCCOCCCCOCCCCCCOOCCOCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;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:	C₂₅H₁₉BrO₆
All Atoms:	51
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	9.94559
Area:	693.089
Solvation:	-7.38164
Coulombic:	-47.602

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	7
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	495.319
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	5.5
LogP (Chemaxon):	4.43

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