4-[(3,4-difluorophenyl)methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride

C26H22ClF2N3O — CID 70132816

IUPAC4-[(3,4-difluorophenyl)methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride
SMILESCc1ccccc1-c1cc(C(OCc2ccc(F)c(F)c2)c2cncn2C)ccc1C#N.Cl
InChIInChI=1S/C26H21F2N3O.ClH/c1-17-5-3-4-6-21(17)22-12-19(8-9-20(22)13-29)26(25-14-30-16-31(25)2)32-15-18-7-10-23(27)24(28)11-18;/h3-12,14,16,26H,15H2,1-2H3;1H
InChIKeyHQSAIHDEGWYISD-UHFFFAOYSA-N
MW465.93 g/mol
LogP6.27
Rot. Bonds6

About 4-[(3,4-difluorophenyl)methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride

4-[(3,4-difluorophenyl)methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride (PubChem CID 70132816) has the molecular formula C26H22ClF2N3O and a molecular weight of 465.93 g/mol. Its IUPAC name is 4-[(3,4-difluorophenyl)methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[(3,4-difluorophenyl)methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride
PubChem CID70132816
Molecular FormulaC26H22ClF2N3O
Molecular Weight465.93 g/mol
Exact Mass465.14
IUPAC Name4-[(3,4-difluorophenyl)methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride
SMILESCc1ccccc1-c1cc(C(OCc2ccc(F)c(F)c2)c2cncn2C)ccc1C#N.Cl
InChIInChI=1S/C26H21F2N3O.ClH/c1-17-5-3-4-6-21(17)22-12-19(8-9-20(22)13-29)26(25-14-30-16-31(25)2)32-15-18-7-10-23(27)24(28)11-18;/h3-12,14,16,26H,15H2,1-2H3;1H
InChIKeyHQSAIHDEGWYISD-UHFFFAOYSA-N
XLogP6.27
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.93
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-difluorophenyl)methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride?
The IUPAC name of 4-[(3,4-difluorophenyl)methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride (CID 70132816) is 4-[(3,4-difluorophenyl)methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride.
What is the SMILES notation for 4-[(3,4-difluorophenyl)methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride?
The canonical SMILES for 4-[(3,4-difluorophenyl)methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride is Cc1ccccc1-c1cc(C(OCc2ccc(F)c(F)c2)c2cncn2C)ccc1C#N.Cl.
What is the InChIKey of 4-[(3,4-difluorophenyl)methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride?
The InChIKey is HQSAIHDEGWYISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N3O.ClH/c1-17-5-3-4-6-21(17)22-12-19(8-9-20(22)13-29)26(25-14-30-16-31(25)2)32-15-18-7-10-23(27)24(28)11-18;/h3-12,14,16,26H,15H2,1-2H3;1H.
What are the key properties of 4-[(3,4-difluorophenyl)methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride?
4-[(3,4-difluorophenyl)methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride has a molecular weight of 465.93 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-difluorophenyl)methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride is sourced from PubChem (CID 70132816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).