2-(2-benzylphenoxy)-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-(3-phenylmethoxyphenoxy)benzonitrile;4-(imidazol-1-ylmethyl)-2-(4-phenylmethoxyphenoxy)benzonitrile

C72H57N9O5 — CID 159190151

IUPAC2-(2-benzylphenoxy)-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-(3-phenylmethoxyphenoxy)benzonitrile;4-(imidazol-1-ylmethyl)-2-(4-phenylmethoxyphenoxy)benzonitrile
SMILESN#Cc1ccc(Cn2ccnc2)cc1Oc1ccc(OCc2ccccc2)cc1.N#Cc1ccc(Cn2ccnc2)cc1Oc1cccc(OCc2ccccc2)c1.N#Cc1ccc(Cn2ccnc2)cc1Oc1ccccc1Cc1ccccc1
InChIInChI=1S/2C24H19N3O2.C24H19N3O/c25-15-21-10-9-20(16-27-12-11-26-18-27)13-24(21)29-23-8-4-7-22(14-23)28-17-19-5-2-1-3-6-19;25-15-21-7-6-20(16-27-13-12-26-18-27)14-24(21)29-23-10-8-22(9-11-23)28-17-19-4-2-1-3-5-19;25-16-22-11-10-20(17-27-13-12-26-18-27)15-24(22)28-23-9-5-4-8-21(23)14-19-6-2-1-3-7-19/h2*1-14,18H,16-17H2;1-13,15,18H,14,17H2
InChIKeyKNZHEOHFYUSCJX-UHFFFAOYSA-N
MW1128.31 g/mol
LogP15.53
Rot. Bonds20

About 2-(2-benzylphenoxy)-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-(3-phenylmethoxyphenoxy)benzonitrile;4-(imidazol-1-ylmethyl)-2-(4-phenylmethoxyphenoxy)benzonitrile

2-(2-benzylphenoxy)-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-(3-phenylmethoxyphenoxy)benzonitrile;4-(imidazol-1-ylmethyl)-2-(4-phenylmethoxyphenoxy)benzonitrile (PubChem CID 159190151) has the molecular formula C72H57N9O5 and a molecular weight of 1128.31 g/mol. Its IUPAC name is 2-(2-benzylphenoxy)-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-(3-phenylmethoxyphenoxy)benzonitrile;4-(imidazol-1-ylmethyl)-2-(4-phenylmethoxyphenoxy)benzonitrile.

Molecular Properties

Compound Name2-(2-benzylphenoxy)-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-(3-phenylmethoxyphenoxy)benzonitrile;4-(imidazol-1-ylmethyl)-2-(4-phenylmethoxyphenoxy)benzonitrile
PubChem CID159190151
Molecular FormulaC72H57N9O5
Molecular Weight1128.31 g/mol
Exact Mass1127.45
IUPAC Name2-(2-benzylphenoxy)-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-(3-phenylmethoxyphenoxy)benzonitrile;4-(imidazol-1-ylmethyl)-2-(4-phenylmethoxyphenoxy)benzonitrile
SMILESN#Cc1ccc(Cn2ccnc2)cc1Oc1ccc(OCc2ccccc2)cc1.N#Cc1ccc(Cn2ccnc2)cc1Oc1cccc(OCc2ccccc2)c1.N#Cc1ccc(Cn2ccnc2)cc1Oc1ccccc1Cc1ccccc1
InChIInChI=1S/2C24H19N3O2.C24H19N3O/c25-15-21-10-9-20(16-27-12-11-26-18-27)13-24(21)29-23-8-4-7-22(14-23)28-17-19-5-2-1-3-6-19;25-15-21-7-6-20(16-27-13-12-26-18-27)14-24(21)29-23-10-8-22(9-11-23)28-17-19-4-2-1-3-5-19;25-16-22-11-10-20(17-27-13-12-26-18-27)15-24(22)28-23-9-5-4-8-21(23)14-19-6-2-1-3-7-19/h2*1-14,18H,16-17H2;1-13,15,18H,14,17H2
InChIKeyKNZHEOHFYUSCJX-UHFFFAOYSA-N
XLogP15.53
TPSA170.98 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001128.31
LogP ≤ 515.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylphenoxy)-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-(3-phenylmethoxyphenoxy)benzonitrile;4-(imidazol-1-ylmethyl)-2-(4-phenylmethoxyphenoxy)benzonitrile?
The IUPAC name of 2-(2-benzylphenoxy)-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-(3-phenylmethoxyphenoxy)benzonitrile;4-(imidazol-1-ylmethyl)-2-(4-phenylmethoxyphenoxy)benzonitrile (CID 159190151) is 2-(2-benzylphenoxy)-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-(3-phenylmethoxyphenoxy)benzonitrile;4-(imidazol-1-ylmethyl)-2-(4-phenylmethoxyphenoxy)benzonitrile.
What is the SMILES notation for 2-(2-benzylphenoxy)-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-(3-phenylmethoxyphenoxy)benzonitrile;4-(imidazol-1-ylmethyl)-2-(4-phenylmethoxyphenoxy)benzonitrile?
The canonical SMILES for 2-(2-benzylphenoxy)-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-(3-phenylmethoxyphenoxy)benzonitrile;4-(imidazol-1-ylmethyl)-2-(4-phenylmethoxyphenoxy)benzonitrile is N#Cc1ccc(Cn2ccnc2)cc1Oc1ccc(OCc2ccccc2)cc1.N#Cc1ccc(Cn2ccnc2)cc1Oc1cccc(OCc2ccccc2)c1.N#Cc1ccc(Cn2ccnc2)cc1Oc1ccccc1Cc1ccccc1.
What is the InChIKey of 2-(2-benzylphenoxy)-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-(3-phenylmethoxyphenoxy)benzonitrile;4-(imidazol-1-ylmethyl)-2-(4-phenylmethoxyphenoxy)benzonitrile?
The InChIKey is KNZHEOHFYUSCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H19N3O2.C24H19N3O/c25-15-21-10-9-20(16-27-12-11-26-18-27)13-24(21)29-23-8-4-7-22(14-23)28-17-19-5-2-1-3-6-19;25-15-21-7-6-20(16-27-13-12-26-18-27)14-24(21)29-23-10-8-22(9-11-23)28-17-19-4-2-1-3-5-19;25-16-22-11-10-20(17-27-13-12-26-18-27)15-24(22)28-23-9-5-4-8-21(23)14-19-6-2-1-3-7-19/h2*1-14,18H,16-17H2;1-13,15,18H,14,17H2.
What are the key properties of 2-(2-benzylphenoxy)-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-(3-phenylmethoxyphenoxy)benzonitrile;4-(imidazol-1-ylmethyl)-2-(4-phenylmethoxyphenoxy)benzonitrile?
2-(2-benzylphenoxy)-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-(3-phenylmethoxyphenoxy)benzonitrile;4-(imidazol-1-ylmethyl)-2-(4-phenylmethoxyphenoxy)benzonitrile has a molecular weight of 1128.31 g/mol, XLogP of 15.53, 20 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylphenoxy)-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-(3-phenylmethoxyphenoxy)benzonitrile;4-(imidazol-1-ylmethyl)-2-(4-phenylmethoxyphenoxy)benzonitrile is sourced from PubChem (CID 159190151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).