4-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one

C31H35N3O2 — CID 17002601

IUPAC4-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
SMILESCC(C)(C)c1ccc(OCCCCn2c(C3CC(=O)N(c4ccccc4)C3)nc3ccccc32)cc1
InChIInChI=1S/C31H35N3O2/c1-31(2,3)24-15-17-26(18-16-24)36-20-10-9-19-33-28-14-8-7-13-27(28)32-30(33)23-21-29(35)34(22-23)25-11-5-4-6-12-25/h4-8,11-18,23H,9-10,19-22H2,1-3H3
InChIKeyMMATTXLFODSERO-UHFFFAOYSA-N
MW481.64 g/mol
LogP6.71
Rot. Bonds8

About 4-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one

4-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one (PubChem CID 17002601) has the molecular formula C31H35N3O2 and a molecular weight of 481.64 g/mol. Its IUPAC name is 4-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name4-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
PubChem CID17002601
Molecular FormulaC31H35N3O2
Molecular Weight481.64 g/mol
Exact Mass481.27
IUPAC Name4-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
SMILESCC(C)(C)c1ccc(OCCCCn2c(C3CC(=O)N(c4ccccc4)C3)nc3ccccc32)cc1
InChIInChI=1S/C31H35N3O2/c1-31(2,3)24-15-17-26(18-16-24)36-20-10-9-19-33-28-14-8-7-13-27(28)32-30(33)23-21-29(35)34(22-23)25-11-5-4-6-12-25/h4-8,11-18,23H,9-10,19-22H2,1-3H3
InChIKeyMMATTXLFODSERO-UHFFFAOYSA-N
XLogP6.71
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one
CID 17005221
4-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one
CID 18889386
4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(4-chlorophenyl)pyrrolidin-2-one
CID 18889097
4-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one
CID 19242521
(4R)-1-(4-chlorophenyl)-4-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 40813996
(4S)-1-(4-ethoxyphenyl)-4-[1-(3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 40775584
(4R)-4-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
CID 40725103
(4S)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 40812310
4-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 17003691
4-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]-1-methylpyrrolidin-2-one
CID 17002287
1-(3-bromophenyl)-4-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 19242591
4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 18811274

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one?
The IUPAC name of 4-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one (CID 17002601) is 4-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one.
What is the SMILES notation for 4-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one?
The canonical SMILES for 4-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one is CC(C)(C)c1ccc(OCCCCn2c(C3CC(=O)N(c4ccccc4)C3)nc3ccccc32)cc1.
What is the InChIKey of 4-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one?
The InChIKey is MMATTXLFODSERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O2/c1-31(2,3)24-15-17-26(18-16-24)36-20-10-9-19-33-28-14-8-7-13-27(28)32-30(33)23-21-29(35)34(22-23)25-11-5-4-6-12-25/h4-8,11-18,23H,9-10,19-22H2,1-3H3.
What are the key properties of 4-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one?
4-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one has a molecular weight of 481.64 g/mol, XLogP of 6.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one is sourced from PubChem (CID 17002601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).