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8PC : Summary

Code

8PC

One-letter code

X

Molecule name

2-(2,4-DICHLOROPHENOXY)-5-(PYRIDIN-2-YLMETHYL)PHENOL

Systematic names

ProgramVersionName
ACDLabs 10.04 2-(2,4-dichlorophenoxy)-5-(pyridin-2-ylmethyl)phenol
OpenEye OEToolkits 1.5.0 2-(2,4-dichlorophenoxy)-5-(pyridin-2-ylmethyl)phenol

Formula

C18 H13 Cl2 N O2

Formal charge

0

Molecular weight

346.207 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc3ccc(Oc1ccc(cc1O)Cc2ncccc2)c(Cl)c3
SMILES CACTVS 3.341 Oc1cc(Cc2ccccn2)ccc1Oc3ccc(Cl)cc3Cl
SMILES OpenEye OEToolkits 1.5.0 c1ccnc(c1)Cc2ccc(c(c2)O)Oc3ccc(cc3Cl)Cl
Canonical SMILES CACTVS 3.341 Oc1cc(Cc2ccccn2)ccc1Oc3ccc(Cl)cc3Cl
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccnc(c1)Cc2ccc(c(c2)O)Oc3ccc(cc3Cl)Cl

IUPAC InChI

InChI=1S/C18H13Cl2NO2/c19-13-5-7-17(15(20)11-13)23-18-6-4-12(10-16(18)22)9-14-3-1-2-8-21-14/h1-8,10-11,22H,9H2

IUPAC InChI key

AOVDSWPGWPRTSR-UHFFFAOYSA-N
8PC

wwPDB Information

Atom count

36 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-04-25

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned