ISDA: 10MN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C6R

IUPAC Name: 1-[(2S)-2-(benzyloxy)-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(CO[C@H](Cn2ccnc2)c2ccccc2)cc1

InChI: InChI=1S/C18H18N2O/c1-3-7-16(8-4-1)14-21-18(13-20-12-11-19-15-20)17-9-5-2-6-10-17/h1-12,15,18H,13-14H2/t18-/m1/s1

InChI Key: IYIPYMTZHYGBOS-GOSISDBHSA-N

Physiochemical Descriptor:

Formula: C18 H16 Cl2 N2 O

Molecular weight: 347.238

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 0

Rotatable Bonds: 6

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	1-[(2S)-2-(benzyloxy)-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole
OpenEye OEToolkits	3.1.0.0	1-[(2~{S})-2-(2,4-dichlorophenyl)-2-phenylmethoxy-ethyl]imidazole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Clc1ccc(C(OCc2ccccc2)Cn2ccnc2)c(Cl)c1
InChI	InChI	1.06	InChI=1S/C18H16Cl2N2O/c19-15-6-7-16(17(20)10-15)18(11-22-9-8-21-13-22)23-12-14-4-2-1-3-5-14/h1-10,13,18H,11-12H2/t18-/m1/s1
InChIKey	InChI	1.06	CSENVQMNWOFZIZ-GOSISDBHSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc([C@@H](Cn2ccnc2)OCc3ccccc3)c(Cl)c1
SMILES	CACTVS	3.385	Clc1ccc([CH](Cn2ccnc2)OCc3ccccc3)c(Cl)c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)CO[C@H](Cn2ccnc2)c3ccc(cc3Cl)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)COC(Cn2ccnc2)c3ccc(cc3Cl)Cl