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Chemical ID: 6896809

COc1cc(cc(c1OC)Br)c2c(c(=O)c3ccccc3o2)OCC(=O)Nc4ccccc4

Chemical ID:

6896809

Name [?]:

2-[2-(3-bromo-4,5-dimethoxy-phenyl)-4-oxo-chromen-3-yl]oxy-N-phenyl-acetamide

SMILES [?]:

COc1cc(cc(c1OC)Br)c2c(c(=O)c3ccccc3o2)OCC(=O)Nc4ccccc4

InChi [?]:

InChI=1/C25H20BrNO6/c1-30-20-13-15(12-18(26)24(20)31-2)23-25(22(29)17-10-6-7-11-19(17)33-23)32-14-21(28)27-16-8-4-3-5-9-16/h3-13H,14H2,1-2H3,(H,27,28)

InChi Info:

AuxInfo=1/1/N:1,10,31,30,32,18,19,29,33,17,20,6,4,24,5,28,16,7,21,3,25,14,12,8,13,11,27,26,15,2,9,23,22/E:(4,5)(8,9)/rA:33nCOCCCCCCOCBrCCCOCCCCCCOOCCONCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s5;d12;s13;d14;s14;s16;d17;s18;d19;d16s20;s12s21;s13;s23;s24;d25;s25;s27;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₀BrNO₆
All Atoms:	53
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	9.06711
Area:	672.616
Solvation:	-7.7483
Coulombic:	-61.1662

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	510.333
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.97
LogP (Chemaxon):	4.73

Name Annotations

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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