2-(2-chloro-4-methoxyphenoxy)-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-phenoxybenzonitrile;4-(imidazol-1-ylmethyl)-2-(2-phenylphenoxy)benzonitrile

C58H44ClN9O4 — CID 159907862

IUPAC2-(2-chloro-4-methoxyphenoxy)-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-phenoxybenzonitrile;4-(imidazol-1-ylmethyl)-2-(2-phenylphenoxy)benzonitrile
SMILESCOc1ccc(Oc2cc(Cn3ccnc3)ccc2C#N)c(Cl)c1.N#Cc1ccc(Cn2ccnc2)cc1Oc1ccccc1.N#Cc1ccc(Cn2ccnc2)cc1Oc1ccccc1-c1ccccc1
InChIInChI=1S/C23H17N3O.C18H14ClN3O2.C17H13N3O/c24-15-20-11-10-18(16-26-13-12-25-17-26)14-23(20)27-22-9-5-4-8-21(22)19-6-2-1-3-7-19;1-23-15-4-5-17(16(19)9-15)24-18-8-13(2-3-14(18)10-20)11-22-7-6-21-12-22;18-11-15-7-6-14(12-20-9-8-19-13-20)10-17(15)21-16-4-2-1-3-5-16/h1-14,17H,16H2;2-9,12H,11H2,1H3;1-10,13H,12H2
InChIKeyNWUMSVZOUMXKBC-UHFFFAOYSA-N
MW966.50 g/mol
LogP13.12
Rot. Bonds14

About 2-(2-chloro-4-methoxyphenoxy)-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-phenoxybenzonitrile;4-(imidazol-1-ylmethyl)-2-(2-phenylphenoxy)benzonitrile

2-(2-chloro-4-methoxyphenoxy)-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-phenoxybenzonitrile;4-(imidazol-1-ylmethyl)-2-(2-phenylphenoxy)benzonitrile (PubChem CID 159907862) has the molecular formula C58H44ClN9O4 and a molecular weight of 966.50 g/mol. Its IUPAC name is 2-(2-chloro-4-methoxyphenoxy)-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-phenoxybenzonitrile;4-(imidazol-1-ylmethyl)-2-(2-phenylphenoxy)benzonitrile.

Molecular Properties

Compound Name2-(2-chloro-4-methoxyphenoxy)-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-phenoxybenzonitrile;4-(imidazol-1-ylmethyl)-2-(2-phenylphenoxy)benzonitrile
PubChem CID159907862
Molecular FormulaC58H44ClN9O4
Molecular Weight966.50 g/mol
Exact Mass965.32
IUPAC Name2-(2-chloro-4-methoxyphenoxy)-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-phenoxybenzonitrile;4-(imidazol-1-ylmethyl)-2-(2-phenylphenoxy)benzonitrile
SMILESCOc1ccc(Oc2cc(Cn3ccnc3)ccc2C#N)c(Cl)c1.N#Cc1ccc(Cn2ccnc2)cc1Oc1ccccc1.N#Cc1ccc(Cn2ccnc2)cc1Oc1ccccc1-c1ccccc1
InChIInChI=1S/C23H17N3O.C18H14ClN3O2.C17H13N3O/c24-15-20-11-10-18(16-26-13-12-25-17-26)14-23(20)27-22-9-5-4-8-21(22)19-6-2-1-3-7-19;1-23-15-4-5-17(16(19)9-15)24-18-8-13(2-3-14(18)10-20)11-22-7-6-21-12-22;18-11-15-7-6-14(12-20-9-8-19-13-20)10-17(15)21-16-4-2-1-3-5-16/h1-14,17H,16H2;2-9,12H,11H2,1H3;1-10,13H,12H2
InChIKeyNWUMSVZOUMXKBC-UHFFFAOYSA-N
XLogP13.12
TPSA161.75 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500966.50
LogP ≤ 513.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-methoxyphenoxy)-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-phenoxybenzonitrile;4-(imidazol-1-ylmethyl)-2-(2-phenylphenoxy)benzonitrile?
The IUPAC name of 2-(2-chloro-4-methoxyphenoxy)-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-phenoxybenzonitrile;4-(imidazol-1-ylmethyl)-2-(2-phenylphenoxy)benzonitrile (CID 159907862) is 2-(2-chloro-4-methoxyphenoxy)-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-phenoxybenzonitrile;4-(imidazol-1-ylmethyl)-2-(2-phenylphenoxy)benzonitrile.
What is the SMILES notation for 2-(2-chloro-4-methoxyphenoxy)-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-phenoxybenzonitrile;4-(imidazol-1-ylmethyl)-2-(2-phenylphenoxy)benzonitrile?
The canonical SMILES for 2-(2-chloro-4-methoxyphenoxy)-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-phenoxybenzonitrile;4-(imidazol-1-ylmethyl)-2-(2-phenylphenoxy)benzonitrile is COc1ccc(Oc2cc(Cn3ccnc3)ccc2C#N)c(Cl)c1.N#Cc1ccc(Cn2ccnc2)cc1Oc1ccccc1.N#Cc1ccc(Cn2ccnc2)cc1Oc1ccccc1-c1ccccc1.
What is the InChIKey of 2-(2-chloro-4-methoxyphenoxy)-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-phenoxybenzonitrile;4-(imidazol-1-ylmethyl)-2-(2-phenylphenoxy)benzonitrile?
The InChIKey is NWUMSVZOUMXKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O.C18H14ClN3O2.C17H13N3O/c24-15-20-11-10-18(16-26-13-12-25-17-26)14-23(20)27-22-9-5-4-8-21(22)19-6-2-1-3-7-19;1-23-15-4-5-17(16(19)9-15)24-18-8-13(2-3-14(18)10-20)11-22-7-6-21-12-22;18-11-15-7-6-14(12-20-9-8-19-13-20)10-17(15)21-16-4-2-1-3-5-16/h1-14,17H,16H2;2-9,12H,11H2,1H3;1-10,13H,12H2.
What are the key properties of 2-(2-chloro-4-methoxyphenoxy)-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-phenoxybenzonitrile;4-(imidazol-1-ylmethyl)-2-(2-phenylphenoxy)benzonitrile?
2-(2-chloro-4-methoxyphenoxy)-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-phenoxybenzonitrile;4-(imidazol-1-ylmethyl)-2-(2-phenylphenoxy)benzonitrile has a molecular weight of 966.50 g/mol, XLogP of 13.12, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-methoxyphenoxy)-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-phenoxybenzonitrile;4-(imidazol-1-ylmethyl)-2-(2-phenylphenoxy)benzonitrile is sourced from PubChem (CID 159907862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).