ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6874783

CCOc1ccc(cc1)NC(=O)COc2c(=O)c3cc(ccc3oc2c4ccccc4Cl)C

Chemical ID:

6874783

Name [?]:

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

SMILES [?]:

CCOc1ccc(cc1)NC(=O)COc2c(=O)c3cc(ccc3oc2c4ccccc4Cl)C

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,33,2,28,29,27,30,21,6,8,5,9,22,19,13,20,7,4,26,18,31,23,11,16,25,15,32,10,12,17,3,14,24/E:(9,10)(11,12)/rA:33nCCOCCCCCCNCOCOCCOCCCCCCOCCCCCCCClC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s23;d15s24;s25;s26;d27;s28;d29;d26s30;s31;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	11.4001
Area:	688.024
Solvation:	-5.80056
Coulombic:	-54.9943

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	463.909
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	6.01
LogP (Chemaxon):	5.52

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