ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6879710

Cc1ccc2c(c1)c(=O)c(c(o2)c3ccc(cc3)OC)OCC(=O)Nc4ccc(cc4)Br

Chemical ID:

6879710

Name [?]:

N-(4-bromophenyl)-2-[2-(4-methoxyphenyl)-6-methyl-4-oxo-chromen-3-yl]oxy-acetamide

SMILES [?]:

Cc1ccc2c(c1)c(=O)c(c(o2)c3ccc(cc3)OC)OCC(=O)Nc4ccc(cc4)Br

InChi [?]:

InChI=1/C25H20BrNO5/c1-15-3-12-21-20(13-15)23(29)25(24(32-21)16-4-10-19(30-2)11-5-16)31-14-22(28)27-18-8-6-17(26)7-9-18/h3-13H,14H2,1-2H3,(H,27,28)

InChi Info:

AuxInfo=1/1/N:1,20,3,14,18,28,30,27,31,15,17,4,7,22,2,13,29,26,16,6,5,23,8,11,10,32,25,24,9,19,21,12/E:(4,5)(6,7)(8,9)(10,11)/rA:32nCCCCCCCCOCCOCCCCCCOCOCCONCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;d10;s5s11;s11;s13;d14;s15;d16;d13s17;s16;s19;s10;s21;s22;d23;s23;s25;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₀BrNO₅
All Atoms:	52
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	10.9413
Area:	673.904
Solvation:	-5.90635
Coulombic:	-54.4523

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	494.334
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.76
LogP (Chemaxon):	5.45

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