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

C26H22Cl2N4O2 — CID 23646756

IUPAC5-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[(3-chlorophenyl)methyl]-1-methylbenzimidazol-2-one
SMILESCn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2c(c1)n(Cc1cccc(Cl)c1)c(=O)n2C
InChIInChI=1S/C26H22Cl2N4O2/c1-30-16-29-14-24(30)26(34,18-6-9-20(27)10-7-18)19-8-11-22-23(13-19)32(25(33)31(22)2)15-17-4-3-5-21(28)12-17/h3-14,16,34H,15H2,1-2H3
InChIKeyALSSKNOZPWDAGO-UHFFFAOYSA-N
MW493.39 g/mol
LogP4.71
Rot. Bonds5

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

5-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[(3-chlorophenyl)methyl]-1-methylbenzimidazol-2-one (PubChem CID 23646756) has the molecular formula C26H22Cl2N4O2 and a molecular weight of 493.39 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[(3-chlorophenyl)methyl]-1-methylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[(3-chlorophenyl)methyl]-1-methylbenzimidazol-2-one
PubChem CID23646756
Molecular FormulaC26H22Cl2N4O2
Molecular Weight493.39 g/mol
Exact Mass492.11
IUPAC Name5-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[(3-chlorophenyl)methyl]-1-methylbenzimidazol-2-one
SMILESCn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2c(c1)n(Cc1cccc(Cl)c1)c(=O)n2C
InChIInChI=1S/C26H22Cl2N4O2/c1-30-16-29-14-24(30)26(34,18-6-9-20(27)10-7-18)19-8-11-22-23(13-19)32(25(33)31(22)2)15-17-4-3-5-21(28)12-17/h3-14,16,34H,15H2,1-2H3
InChIKeyALSSKNOZPWDAGO-UHFFFAOYSA-N
XLogP4.71
TPSA64.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.39
LogP ≤ 54.71
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]-3-[(3-chlorophenyl)methyl]-1-methylbenzimidazol-2-one?
The IUPAC name of 5-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[(3-chlorophenyl)methyl]-1-methylbenzimidazol-2-one (CID 23646756) is 5-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[(3-chlorophenyl)methyl]-1-methylbenzimidazol-2-one.
What is the SMILES notation for 5-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[(3-chlorophenyl)methyl]-1-methylbenzimidazol-2-one?
The canonical SMILES for 5-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[(3-chlorophenyl)methyl]-1-methylbenzimidazol-2-one is Cn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2c(c1)n(Cc1cccc(Cl)c1)c(=O)n2C.
What is the InChIKey of 5-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[(3-chlorophenyl)methyl]-1-methylbenzimidazol-2-one?
The InChIKey is ALSSKNOZPWDAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N4O2/c1-30-16-29-14-24(30)26(34,18-6-9-20(27)10-7-18)19-8-11-22-23(13-19)32(25(33)31(22)2)15-17-4-3-5-21(28)12-17/h3-14,16,34H,15H2,1-2H3.
What are the key properties of 5-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[(3-chlorophenyl)methyl]-1-methylbenzimidazol-2-one?
5-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[(3-chlorophenyl)methyl]-1-methylbenzimidazol-2-one has a molecular weight of 493.39 g/mol, XLogP of 4.71, 5 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]-3-[(3-chlorophenyl)methyl]-1-methylbenzimidazol-2-one is sourced from PubChem (CID 23646756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).