1-(2-chlorophenyl)-4-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one

C29H30ClN3O2 — CID 17003547

IUPAC1-(2-chlorophenyl)-4-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1ccc(OCCCCn2c(C3CC(=O)N(c4ccccc4Cl)C3)nc3ccccc32)cc1C
InChIInChI=1S/C29H30ClN3O2/c1-20-13-14-23(17-21(20)2)35-16-8-7-15-32-27-12-6-4-10-25(27)31-29(32)22-18-28(34)33(19-22)26-11-5-3-9-24(26)30/h3-6,9-14,17,22H,7-8,15-16,18-19H2,1-2H3
InChIKeyLEFXNGAFJBLHGP-UHFFFAOYSA-N
MW488.03 g/mol
LogP6.69
Rot. Bonds8

About 1-(2-chlorophenyl)-4-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one

1-(2-chlorophenyl)-4-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 17003547) has the molecular formula C29H30ClN3O2 and a molecular weight of 488.03 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-4-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-chlorophenyl)-4-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID17003547
Molecular FormulaC29H30ClN3O2
Molecular Weight488.03 g/mol
Exact Mass487.20
IUPAC Name1-(2-chlorophenyl)-4-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1ccc(OCCCCn2c(C3CC(=O)N(c4ccccc4Cl)C3)nc3ccccc32)cc1C
InChIInChI=1S/C29H30ClN3O2/c1-20-13-14-23(17-21(20)2)35-16-8-7-15-32-27-12-6-4-10-25(27)31-29(32)22-18-28(34)33(19-22)26-11-5-3-9-24(26)30/h3-6,9-14,17,22H,7-8,15-16,18-19H2,1-2H3
InChIKeyLEFXNGAFJBLHGP-UHFFFAOYSA-N
XLogP6.69
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.03
LogP ≤ 56.69
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-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 17003707
(4S)-1-(2-chlorophenyl)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 29347150
1-(2-chlorophenyl)-4-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 18889281
(4S)-1-(2-chlorophenyl)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40775493
1-(4-bromophenyl)-4-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004770
4-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]-1-(3-chlorophenyl)pyrrolidin-2-one
CID 18889198
4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 4038407
4-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 17003706
(4S)-1-(2-chlorophenyl)-4-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40813469
4-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
CID 17002579
4-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one
CID 16964836
(4S)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 40813831

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-4-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of 1-(2-chlorophenyl)-4-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 17003547) is 1-(2-chlorophenyl)-4-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-(2-chlorophenyl)-4-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1-(2-chlorophenyl)-4-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one is Cc1ccc(OCCCCn2c(C3CC(=O)N(c4ccccc4Cl)C3)nc3ccccc32)cc1C.
What is the InChIKey of 1-(2-chlorophenyl)-4-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is LEFXNGAFJBLHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O2/c1-20-13-14-23(17-21(20)2)35-16-8-7-15-32-27-12-6-4-10-25(27)31-29(32)22-18-28(34)33(19-22)26-11-5-3-9-24(26)30/h3-6,9-14,17,22H,7-8,15-16,18-19H2,1-2H3.
What are the key properties of 1-(2-chlorophenyl)-4-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?
1-(2-chlorophenyl)-4-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 488.03 g/mol, XLogP of 6.69, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-4-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 17003547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).