5-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methyl-3-naphthalen-2-ylbenzimidazol-2-one

C29H23ClN4O2 — CID 23646755

IUPAC5-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methyl-3-naphthalen-2-ylbenzimidazol-2-one
SMILESCn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2c(c1)n(-c1ccc3ccccc3c1)c(=O)n2C
InChIInChI=1S/C29H23ClN4O2/c1-32-18-31-17-27(32)29(36,21-8-11-23(30)12-9-21)22-10-14-25-26(16-22)34(28(35)33(25)2)24-13-7-19-5-3-4-6-20(19)15-24/h3-18,36H,1-2H3
InChIKeyYROGJKAARBJJGF-UHFFFAOYSA-N
MW494.98 g/mol
LogP5.15
Rot. Bonds4

About 5-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methyl-3-naphthalen-2-ylbenzimidazol-2-one

5-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methyl-3-naphthalen-2-ylbenzimidazol-2-one (PubChem CID 23646755) has the molecular formula C29H23ClN4O2 and a molecular weight of 494.98 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methyl-3-naphthalen-2-ylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methyl-3-naphthalen-2-ylbenzimidazol-2-one
PubChem CID23646755
Molecular FormulaC29H23ClN4O2
Molecular Weight494.98 g/mol
Exact Mass494.15
IUPAC Name5-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methyl-3-naphthalen-2-ylbenzimidazol-2-one
SMILESCn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2c(c1)n(-c1ccc3ccccc3c1)c(=O)n2C
InChIInChI=1S/C29H23ClN4O2/c1-32-18-31-17-27(32)29(36,21-8-11-23(30)12-9-21)22-10-14-25-26(16-22)34(28(35)33(25)2)24-13-7-19-5-3-4-6-20(19)15-24/h3-18,36H,1-2H3
InChIKeyYROGJKAARBJJGF-UHFFFAOYSA-N
XLogP5.15
TPSA64.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.98
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methyl-3-naphthalen-2-ylbenzimidazol-2-one?
The IUPAC name of 5-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methyl-3-naphthalen-2-ylbenzimidazol-2-one (CID 23646755) is 5-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methyl-3-naphthalen-2-ylbenzimidazol-2-one.
What is the SMILES notation for 5-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methyl-3-naphthalen-2-ylbenzimidazol-2-one?
The canonical SMILES for 5-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methyl-3-naphthalen-2-ylbenzimidazol-2-one is Cn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2c(c1)n(-c1ccc3ccccc3c1)c(=O)n2C.
What is the InChIKey of 5-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methyl-3-naphthalen-2-ylbenzimidazol-2-one?
The InChIKey is YROGJKAARBJJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN4O2/c1-32-18-31-17-27(32)29(36,21-8-11-23(30)12-9-21)22-10-14-25-26(16-22)34(28(35)33(25)2)24-13-7-19-5-3-4-6-20(19)15-24/h3-18,36H,1-2H3.
What are the key properties of 5-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methyl-3-naphthalen-2-ylbenzimidazol-2-one?
5-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methyl-3-naphthalen-2-ylbenzimidazol-2-one has a molecular weight of 494.98 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methyl-3-naphthalen-2-ylbenzimidazol-2-one is sourced from PubChem (CID 23646755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).