4-[[3-[(3-chlorophenyl)methyl]-1-methyl-2-oxobenzimidazol-5-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile

C27H22ClN5O2 — CID 23646758

IUPAC4-[[3-[(3-chlorophenyl)methyl]-1-methyl-2-oxobenzimidazol-5-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile
SMILESCn1cncc1C(O)(c1ccc(C#N)cc1)c1ccc2c(c1)n(Cc1cccc(Cl)c1)c(=O)n2C
InChIInChI=1S/C27H22ClN5O2/c1-31-17-30-15-25(31)27(35,20-8-6-18(14-29)7-9-20)21-10-11-23-24(13-21)33(26(34)32(23)2)16-19-4-3-5-22(28)12-19/h3-13,15,17,35H,16H2,1-2H3
InChIKeyPOSJESMMMMOKRK-UHFFFAOYSA-N
MW483.96 g/mol
LogP3.93
Rot. Bonds5

About 4-[[3-[(3-chlorophenyl)methyl]-1-methyl-2-oxobenzimidazol-5-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile

4-[[3-[(3-chlorophenyl)methyl]-1-methyl-2-oxobenzimidazol-5-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile (PubChem CID 23646758) has the molecular formula C27H22ClN5O2 and a molecular weight of 483.96 g/mol. Its IUPAC name is 4-[[3-[(3-chlorophenyl)methyl]-1-methyl-2-oxobenzimidazol-5-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-[(3-chlorophenyl)methyl]-1-methyl-2-oxobenzimidazol-5-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile
PubChem CID23646758
Molecular FormulaC27H22ClN5O2
Molecular Weight483.96 g/mol
Exact Mass483.15
IUPAC Name4-[[3-[(3-chlorophenyl)methyl]-1-methyl-2-oxobenzimidazol-5-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile
SMILESCn1cncc1C(O)(c1ccc(C#N)cc1)c1ccc2c(c1)n(Cc1cccc(Cl)c1)c(=O)n2C
InChIInChI=1S/C27H22ClN5O2/c1-31-17-30-15-25(31)27(35,20-8-6-18(14-29)7-9-20)21-10-11-23-24(13-21)33(26(34)32(23)2)16-19-4-3-5-22(28)12-19/h3-13,15,17,35H,16H2,1-2H3
InChIKeyPOSJESMMMMOKRK-UHFFFAOYSA-N
XLogP3.93
TPSA88.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.96
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(3-chlorophenyl)methyl]-1-methyl-2-oxobenzimidazol-5-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile?
The IUPAC name of 4-[[3-[(3-chlorophenyl)methyl]-1-methyl-2-oxobenzimidazol-5-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile (CID 23646758) is 4-[[3-[(3-chlorophenyl)methyl]-1-methyl-2-oxobenzimidazol-5-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[[3-[(3-chlorophenyl)methyl]-1-methyl-2-oxobenzimidazol-5-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile?
The canonical SMILES for 4-[[3-[(3-chlorophenyl)methyl]-1-methyl-2-oxobenzimidazol-5-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile is Cn1cncc1C(O)(c1ccc(C#N)cc1)c1ccc2c(c1)n(Cc1cccc(Cl)c1)c(=O)n2C.
What is the InChIKey of 4-[[3-[(3-chlorophenyl)methyl]-1-methyl-2-oxobenzimidazol-5-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile?
The InChIKey is POSJESMMMMOKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN5O2/c1-31-17-30-15-25(31)27(35,20-8-6-18(14-29)7-9-20)21-10-11-23-24(13-21)33(26(34)32(23)2)16-19-4-3-5-22(28)12-19/h3-13,15,17,35H,16H2,1-2H3.
What are the key properties of 4-[[3-[(3-chlorophenyl)methyl]-1-methyl-2-oxobenzimidazol-5-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile?
4-[[3-[(3-chlorophenyl)methyl]-1-methyl-2-oxobenzimidazol-5-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile has a molecular weight of 483.96 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(3-chlorophenyl)methyl]-1-methyl-2-oxobenzimidazol-5-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile is sourced from PubChem (CID 23646758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).