ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6879708

Cc1ccc2c(c1)c(=O)c(c(o2)c3ccc(cc3)OC)OCC(=O)Nc4ccc(c(c4)Cl)C

Chemical ID:

6879708

Name [?]:

N-(3-chloro-4-methyl-phenyl)-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(c(c4)Cl)C

InChi [?]:

InChI=1/C26H22ClNO5/c1-15-4-11-22-20(12-15)24(30)26(25(33-22)17-6-9-19(31-3)10-7-17)32-14-23(29)28-18-8-5-16(2)21(27)13-18/h4-13H,14H2,1-3H3,(H,28,29)

InChi Info:

AuxInfo=1/1/N:1,33,20,3,28,14,18,27,15,17,4,7,31,22,2,29,13,26,16,6,30,5,23,8,11,10,32,25,24,9,19,21,12/E:(6,7)(9,10)/rA:33nCCCCCCCCOCCOCCCCCCOCOCCONCCCCCCClC/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;s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₂ClNO₅
All Atoms:	55
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	11.4355
Area:	695.27
Solvation:	-5.94627
Coulombic:	-54.6769

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	463.909
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.81
LogP (Chemaxon):	5.65

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