4-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]-1-(3-chlorophenyl)pyrrolidin-2-one

C28H28ClN3O — CID 18889226

IUPAC4-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]-1-(3-chlorophenyl)pyrrolidin-2-one
SMILESCC(C)(C)c1ccc(Cn2c(C3CC(=O)N(c4cccc(Cl)c4)C3)nc3ccccc32)cc1
InChIInChI=1S/C28H28ClN3O/c1-28(2,3)21-13-11-19(12-14-21)17-32-25-10-5-4-9-24(25)30-27(32)20-15-26(33)31(18-20)23-8-6-7-22(29)16-23/h4-14,16,20H,15,17-18H2,1-3H3
InChIKeyMDSKQHZCHQXNSI-UHFFFAOYSA-N
MW458.01 g/mol
LogP6.56
Rot. Bonds4

About 4-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]-1-(3-chlorophenyl)pyrrolidin-2-one

4-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]-1-(3-chlorophenyl)pyrrolidin-2-one (PubChem CID 18889226) has the molecular formula C28H28ClN3O and a molecular weight of 458.01 g/mol. Its IUPAC name is 4-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]-1-(3-chlorophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]-1-(3-chlorophenyl)pyrrolidin-2-one
PubChem CID18889226
Molecular FormulaC28H28ClN3O
Molecular Weight458.01 g/mol
Exact Mass457.19
IUPAC Name4-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]-1-(3-chlorophenyl)pyrrolidin-2-one
SMILESCC(C)(C)c1ccc(Cn2c(C3CC(=O)N(c4cccc(Cl)c4)C3)nc3ccccc32)cc1
InChIInChI=1S/C28H28ClN3O/c1-28(2,3)21-13-11-19(12-14-21)17-32-25-10-5-4-9-24(25)30-27(32)20-15-26(33)31(18-20)23-8-6-7-22(29)16-23/h4-14,16,20H,15,17-18H2,1-3H3
InChIKeyMDSKQHZCHQXNSI-UHFFFAOYSA-N
XLogP6.56
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.01
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chlorophenyl)-4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004120
(4S)-4-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 40698833
(4R)-4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 40836236
1-(1,3-benzodioxol-5-yl)-4-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 16964916
(4S)-4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 40836190
1-(4-chlorophenyl)-4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 18889051
1-(3-chlorophenyl)-4-[1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 18889228
(4S)-4-(1-benzylbenzimidazol-2-yl)-1-(3-methylphenyl)pyrrolidin-2-one
CID 40504936
(4R)-4-(1-benzylbenzimidazol-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 1299421
4-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one
CID 18811110
(4S)-1-(3-methylphenyl)-4-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 7010817
4-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 17004024

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]-1-(3-chlorophenyl)pyrrolidin-2-one?
The IUPAC name of 4-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]-1-(3-chlorophenyl)pyrrolidin-2-one (CID 18889226) is 4-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]-1-(3-chlorophenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]-1-(3-chlorophenyl)pyrrolidin-2-one?
The canonical SMILES for 4-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]-1-(3-chlorophenyl)pyrrolidin-2-one is CC(C)(C)c1ccc(Cn2c(C3CC(=O)N(c4cccc(Cl)c4)C3)nc3ccccc32)cc1.
What is the InChIKey of 4-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]-1-(3-chlorophenyl)pyrrolidin-2-one?
The InChIKey is MDSKQHZCHQXNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O/c1-28(2,3)21-13-11-19(12-14-21)17-32-25-10-5-4-9-24(25)30-27(32)20-15-26(33)31(18-20)23-8-6-7-22(29)16-23/h4-14,16,20H,15,17-18H2,1-3H3.
What are the key properties of 4-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]-1-(3-chlorophenyl)pyrrolidin-2-one?
4-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]-1-(3-chlorophenyl)pyrrolidin-2-one has a molecular weight of 458.01 g/mol, XLogP of 6.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]-1-(3-chlorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 18889226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).