4-[[(4-chlorophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)benzonitrile

C26H22ClN3O2 — CID 11189976

IUPAC4-[[(4-chlorophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)benzonitrile
SMILESCOc1cccc(-c2cc(C#N)ccc2COC(c2ccc(Cl)cc2)c2cncn2C)c1
InChIInChI=1S/C26H22ClN3O2/c1-30-17-29-15-25(30)26(19-8-10-22(27)11-9-19)32-16-21-7-6-18(14-28)12-24(21)20-4-3-5-23(13-20)31-2/h3-13,15,17,26H,16H2,1-2H3
InChIKeyRLZVOOZNHGISPG-UHFFFAOYSA-N
MW443.93 g/mol
LogP5.93
Rot. Bonds7

About 4-[[(4-chlorophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)benzonitrile

4-[[(4-chlorophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)benzonitrile (PubChem CID 11189976) has the molecular formula C26H22ClN3O2 and a molecular weight of 443.93 g/mol. Its IUPAC name is 4-[[(4-chlorophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)benzonitrile.

Molecular Properties

Compound Name4-[[(4-chlorophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)benzonitrile
PubChem CID11189976
Molecular FormulaC26H22ClN3O2
Molecular Weight443.93 g/mol
Exact Mass443.14
IUPAC Name4-[[(4-chlorophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)benzonitrile
SMILESCOc1cccc(-c2cc(C#N)ccc2COC(c2ccc(Cl)cc2)c2cncn2C)c1
InChIInChI=1S/C26H22ClN3O2/c1-30-17-29-15-25(30)26(19-8-10-22(27)11-9-19)32-16-21-7-6-18(14-28)12-24(21)20-4-3-5-23(13-20)31-2/h3-13,15,17,26H,16H2,1-2H3
InChIKeyRLZVOOZNHGISPG-UHFFFAOYSA-N
XLogP5.93
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.93
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-chlorophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)benzonitrile?
The IUPAC name of 4-[[(4-chlorophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)benzonitrile (CID 11189976) is 4-[[(4-chlorophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)benzonitrile.
What is the SMILES notation for 4-[[(4-chlorophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)benzonitrile?
The canonical SMILES for 4-[[(4-chlorophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)benzonitrile is COc1cccc(-c2cc(C#N)ccc2COC(c2ccc(Cl)cc2)c2cncn2C)c1.
What is the InChIKey of 4-[[(4-chlorophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)benzonitrile?
The InChIKey is RLZVOOZNHGISPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O2/c1-30-17-29-15-25(30)26(19-8-10-22(27)11-9-19)32-16-21-7-6-18(14-28)12-24(21)20-4-3-5-23(13-20)31-2/h3-13,15,17,26H,16H2,1-2H3.
What are the key properties of 4-[[(4-chlorophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)benzonitrile?
4-[[(4-chlorophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)benzonitrile has a molecular weight of 443.93 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-chlorophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)benzonitrile is sourced from PubChem (CID 11189976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).