ISDA: 8U6E

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: VTV

IUPAC Name: N-{2-[4-chloro-3-(3-chloro-5-cyanophenoxy)phenyl]ethyl}-N-methylprop-2-enamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Oc2ccccc2)cc1

InChI: InChI=1S/C12H10O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H

InChI Key: USIUVYZYUHIAEV-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C19 H16 Cl2 N2 O2

Molecular weight: 375.249

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 0

Rotatable Bonds: 7

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N-{2-[4-chloro-3-(3-chloro-5-cyanophenoxy)phenyl]ethyl}-N-methylprop-2-enamide
OpenEye OEToolkits	2.0.7	~{N}-[2-[4-chloranyl-3-(3-chloranyl-5-cyano-phenoxy)phenyl]ethyl]-~{N}-methyl-prop-2-enamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(cc1Oc1cc(C#N)cc(Cl)c1)CCN(C)C(=O)C=C
InChI	InChI	1.06	InChI=1S/C19H16Cl2N2O2/c1-3-19(24)23(2)7-6-13-4-5-17(21)18(10-13)25-16-9-14(12-22)8-15(20)11-16/h3-5,8-11H,1,6-7H2,2H3
InChIKey	InChI	1.06	PBOUIGVVAWCXLX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(CCc1ccc(Cl)c(Oc2cc(Cl)cc(c2)C#N)c1)C(=O)C=C
SMILES	CACTVS	3.385	CN(CCc1ccc(Cl)c(Oc2cc(Cl)cc(c2)C#N)c1)C(=O)C=C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(CCc1ccc(c(c1)Oc2cc(cc(c2)Cl)C#N)Cl)C(=O)C=C
SMILES	OpenEye OEToolkits	2.0.7	CN(CCc1ccc(c(c1)Oc2cc(cc(c2)Cl)C#N)Cl)C(=O)C=C

Chemical Database Mapping

Database	Reference ID
ChEMBL	CHEMBL5646816
PubChem	169408447