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

C26H20ClN5O2 — CID 11236748

IUPAC4-[[3-(3-chlorophenyl)-1-methyl-2-oxobenzimidazol-5-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile
SMILESCn1cncc1C(O)(c1ccc(C#N)cc1)c1ccc2c(c1)n(-c1cccc(Cl)c1)c(=O)n2C
InChIInChI=1S/C26H20ClN5O2/c1-30-16-29-15-24(30)26(34,18-8-6-17(14-28)7-9-18)19-10-11-22-23(12-19)32(25(33)31(22)2)21-5-3-4-20(27)13-21/h3-13,15-16,34H,1-2H3
InChIKeyLEDPJHJPZLJOPR-UHFFFAOYSA-N
MW469.93 g/mol
LogP3.87
Rot. Bonds4

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

4-[[3-(3-chlorophenyl)-1-methyl-2-oxobenzimidazol-5-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile (PubChem CID 11236748) has the molecular formula C26H20ClN5O2 and a molecular weight of 469.93 g/mol. Its IUPAC name is 4-[[3-(3-chlorophenyl)-1-methyl-2-oxobenzimidazol-5-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-(3-chlorophenyl)-1-methyl-2-oxobenzimidazol-5-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile
PubChem CID11236748
Molecular FormulaC26H20ClN5O2
Molecular Weight469.93 g/mol
Exact Mass469.13
IUPAC Name4-[[3-(3-chlorophenyl)-1-methyl-2-oxobenzimidazol-5-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile
SMILESCn1cncc1C(O)(c1ccc(C#N)cc1)c1ccc2c(c1)n(-c1cccc(Cl)c1)c(=O)n2C
InChIInChI=1S/C26H20ClN5O2/c1-30-16-29-15-24(30)26(34,18-8-6-17(14-28)7-9-18)19-10-11-22-23(12-19)32(25(33)31(22)2)21-5-3-4-20(27)13-21/h3-13,15-16,34H,1-2H3
InChIKeyLEDPJHJPZLJOPR-UHFFFAOYSA-N
XLogP3.87
TPSA88.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.93
LogP ≤ 53.87
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)-1-methyl-2-oxobenzimidazol-5-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile?
The IUPAC name of 4-[[3-(3-chlorophenyl)-1-methyl-2-oxobenzimidazol-5-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile (CID 11236748) is 4-[[3-(3-chlorophenyl)-1-methyl-2-oxobenzimidazol-5-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[[3-(3-chlorophenyl)-1-methyl-2-oxobenzimidazol-5-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile?
The canonical SMILES for 4-[[3-(3-chlorophenyl)-1-methyl-2-oxobenzimidazol-5-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile is Cn1cncc1C(O)(c1ccc(C#N)cc1)c1ccc2c(c1)n(-c1cccc(Cl)c1)c(=O)n2C.
What is the InChIKey of 4-[[3-(3-chlorophenyl)-1-methyl-2-oxobenzimidazol-5-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile?
The InChIKey is LEDPJHJPZLJOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN5O2/c1-30-16-29-15-24(30)26(34,18-8-6-17(14-28)7-9-18)19-10-11-22-23(12-19)32(25(33)31(22)2)21-5-3-4-20(27)13-21/h3-13,15-16,34H,1-2H3.
What are the key properties of 4-[[3-(3-chlorophenyl)-1-methyl-2-oxobenzimidazol-5-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile?
4-[[3-(3-chlorophenyl)-1-methyl-2-oxobenzimidazol-5-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile has a molecular weight of 469.93 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-chlorophenyl)-1-methyl-2-oxobenzimidazol-5-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile is sourced from PubChem (CID 11236748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).