ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4570676

Cc1c(c(=O)c2ccc(cc2o1)OC(=O)c3ccc(c(c3)OC)OC)c4ccc(cc4)Br

Chemical ID:

4570676

Name [?]:

[3-(4-bromophenyl)-2-methyl-4-oxo-chromen-7-yl] 3,4-dimethoxybenzoate

SMILES [?]:

Cc1c(c(=O)c2ccc(cc2o1)OC(=O)c3ccc(c(c3)OC)OC)c4ccc(cc4)Br

InChi [?]:

InChI=1/C25H19BrO6/c1-14-23(15-4-7-17(26)8-5-15)24(27)19-10-9-18(13-21(19)31-14)32-25(28)16-6-11-20(29-2)22(12-16)30-3/h4-13H,1-3H3

InChi Info:

AuxInfo=1/0/N:1,25,23,27,31,17,28,30,8,7,18,21,10,2,26,16,29,9,6,19,11,20,3,4,14,32,5,15,24,22,12,13/E:(4,5)(7,8)/rA:32nCCCCOCCCCCCOOCOCCCCCCOCOCCCCCCCBr/rB:s1;d2;s3;d4;s4;s6;d7;s8;d9;d6s10;s2s11;s9;s13;d14;s14;s16;d17;s18;d19;d16s20;s20;s22;s19;s24;s3;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₁₉BrO₆
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	10.5426
Area:	672.314
Solvation:	-6.26525
Coulombic:	-50.2652

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	495.319
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	5.63
LogP (Chemaxon):	5.39

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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