4-[(3-chlorophenyl)methoxy-(3-methylimidazol-4-yl)methyl]-2-naphthalen-1-ylbenzonitrile;hydrochloride

C29H23Cl2N3O — CID 70132734

IUPAC4-[(3-chlorophenyl)methoxy-(3-methylimidazol-4-yl)methyl]-2-naphthalen-1-ylbenzonitrile;hydrochloride
SMILESCl.Cn1cncc1C(OCc1cccc(Cl)c1)c1ccc(C#N)c(-c2cccc3ccccc23)c1
InChIInChI=1S/C29H22ClN3O.ClH/c1-33-19-32-17-28(33)29(34-18-20-6-4-9-24(30)14-20)22-12-13-23(16-31)27(15-22)26-11-5-8-21-7-2-3-10-25(21)26;/h2-15,17,19,29H,18H2,1H3;1H
InChIKeyNDLBCAXIANOJKC-UHFFFAOYSA-N
MW500.43 g/mol
LogP7.49
Rot. Bonds6

About 4-[(3-chlorophenyl)methoxy-(3-methylimidazol-4-yl)methyl]-2-naphthalen-1-ylbenzonitrile;hydrochloride

4-[(3-chlorophenyl)methoxy-(3-methylimidazol-4-yl)methyl]-2-naphthalen-1-ylbenzonitrile;hydrochloride (PubChem CID 70132734) has the molecular formula C29H23Cl2N3O and a molecular weight of 500.43 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methoxy-(3-methylimidazol-4-yl)methyl]-2-naphthalen-1-ylbenzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[(3-chlorophenyl)methoxy-(3-methylimidazol-4-yl)methyl]-2-naphthalen-1-ylbenzonitrile;hydrochloride
PubChem CID70132734
Molecular FormulaC29H23Cl2N3O
Molecular Weight500.43 g/mol
Exact Mass499.12
IUPAC Name4-[(3-chlorophenyl)methoxy-(3-methylimidazol-4-yl)methyl]-2-naphthalen-1-ylbenzonitrile;hydrochloride
SMILESCl.Cn1cncc1C(OCc1cccc(Cl)c1)c1ccc(C#N)c(-c2cccc3ccccc23)c1
InChIInChI=1S/C29H22ClN3O.ClH/c1-33-19-32-17-28(33)29(34-18-20-6-4-9-24(30)14-20)22-12-13-23(16-31)27(15-22)26-11-5-8-21-7-2-3-10-25(21)26;/h2-15,17,19,29H,18H2,1H3;1H
InChIKeyNDLBCAXIANOJKC-UHFFFAOYSA-N
XLogP7.49
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.43
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3,4-difluorophenyl)methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride
CID 70132816
4-[(2,4-dichlorophenyl)methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride
CID 70132811
4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]-2-quinolin-8-ylbenzonitrile
CID 70132180
4-[[(1-benzylpiperidin-4-yl)amino]-(3-methylimidazol-4-yl)methyl]-2-naphthalen-1-ylbenzonitrile;trihydrochloride
CID 70135125
4-[[1-(4-cyanophenyl)ethylamino]-(3-methylimidazol-4-yl)methyl]-2-naphthalen-1-ylbenzonitrile;dihydrochloride
CID 70132806
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride
CID 70132143
5-[(4-cyanophenyl)methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-phenylphenyl)benzonitrile
CID 70135036
4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride
CID 70132891
methyl 6-[[[(4-cyano-3-naphthalen-1-ylphenyl)-(3-methylimidazol-4-yl)methyl]amino]methyl]pyridine-3-carboxylate;trihydrochloride
CID 70133054
4-[(3-methylimidazol-4-yl)-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride
CID 70132958
2-naphthalen-1-yl-4-[pyridin-3-yl-[[4-(trifluoromethyl)phenyl]methoxy]methyl]benzonitrile
CID 142094152
4-[[2-(3,5-dichlorophenyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile
CID 142662481

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methoxy-(3-methylimidazol-4-yl)methyl]-2-naphthalen-1-ylbenzonitrile;hydrochloride?
The IUPAC name of 4-[(3-chlorophenyl)methoxy-(3-methylimidazol-4-yl)methyl]-2-naphthalen-1-ylbenzonitrile;hydrochloride (CID 70132734) is 4-[(3-chlorophenyl)methoxy-(3-methylimidazol-4-yl)methyl]-2-naphthalen-1-ylbenzonitrile;hydrochloride.
What is the SMILES notation for 4-[(3-chlorophenyl)methoxy-(3-methylimidazol-4-yl)methyl]-2-naphthalen-1-ylbenzonitrile;hydrochloride?
The canonical SMILES for 4-[(3-chlorophenyl)methoxy-(3-methylimidazol-4-yl)methyl]-2-naphthalen-1-ylbenzonitrile;hydrochloride is Cl.Cn1cncc1C(OCc1cccc(Cl)c1)c1ccc(C#N)c(-c2cccc3ccccc23)c1.
What is the InChIKey of 4-[(3-chlorophenyl)methoxy-(3-methylimidazol-4-yl)methyl]-2-naphthalen-1-ylbenzonitrile;hydrochloride?
The InChIKey is NDLBCAXIANOJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClN3O.ClH/c1-33-19-32-17-28(33)29(34-18-20-6-4-9-24(30)14-20)22-12-13-23(16-31)27(15-22)26-11-5-8-21-7-2-3-10-25(21)26;/h2-15,17,19,29H,18H2,1H3;1H.
What are the key properties of 4-[(3-chlorophenyl)methoxy-(3-methylimidazol-4-yl)methyl]-2-naphthalen-1-ylbenzonitrile;hydrochloride?
4-[(3-chlorophenyl)methoxy-(3-methylimidazol-4-yl)methyl]-2-naphthalen-1-ylbenzonitrile;hydrochloride has a molecular weight of 500.43 g/mol, XLogP of 7.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)methoxy-(3-methylimidazol-4-yl)methyl]-2-naphthalen-1-ylbenzonitrile;hydrochloride is sourced from PubChem (CID 70132734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).