(4S)-1-(2-methoxyphenyl)-4-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-2-one

C28H29N3O3 — CID 40812287

IUPAC(4S)-1-(2-methoxyphenyl)-4-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-2-one
SMILESCOc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCCCOc2ccccc2)CC1=O
InChIInChI=1S/C28H29N3O3/c1-33-26-16-8-7-15-25(26)31-20-21(19-27(31)32)28-29-23-13-5-6-14-24(23)30(28)17-9-10-18-34-22-11-3-2-4-12-22/h2-8,11-16,21H,9-10,17-20H2,1H3/t21-/m0/s1
InChIKeyGKTFYPJLEGNXRG-NRFANRHFSA-N
MW455.56 g/mol
LogP5.42
Rot. Bonds9

About (4S)-1-(2-methoxyphenyl)-4-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-2-one

(4S)-1-(2-methoxyphenyl)-4-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 40812287) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is (4S)-1-(2-methoxyphenyl)-4-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-(2-methoxyphenyl)-4-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID40812287
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name(4S)-1-(2-methoxyphenyl)-4-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-2-one
SMILESCOc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCCCOc2ccccc2)CC1=O
InChIInChI=1S/C28H29N3O3/c1-33-26-16-8-7-15-25(26)31-20-21(19-27(31)32)28-29-23-13-5-6-14-24(23)30(28)17-9-10-18-34-22-11-3-2-4-12-22/h2-8,11-16,21H,9-10,17-20H2,1H3/t21-/m0/s1
InChIKeyGKTFYPJLEGNXRG-NRFANRHFSA-N
XLogP5.42
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S)-1-(2-methoxyphenyl)-4-[1-(2-phenoxyethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 40812273
4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 4038407
4-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 17003707
(4R)-1-(2-methoxyphenyl)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40836155
4-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 17003691
(4S)-4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 39115911
4-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 17003706
1-(2-methoxyphenyl)-4-(1-tetradecylbenzimidazol-2-yl)pyrrolidin-2-one
CID 4754533
1-(2,5-dimethoxyphenyl)-4-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17003877
(4R)-4-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 40812275
1-(2,5-dimethoxyphenyl)-4-[1-(2-phenoxyethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 4754289
1-(2-bromophenyl)-4-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 17003355

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(2-methoxyphenyl)-4-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of (4S)-1-(2-methoxyphenyl)-4-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-2-one (CID 40812287) is (4S)-1-(2-methoxyphenyl)-4-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-(2-methoxyphenyl)-4-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for (4S)-1-(2-methoxyphenyl)-4-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-2-one is COc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCCCOc2ccccc2)CC1=O.
What is the InChIKey of (4S)-1-(2-methoxyphenyl)-4-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is GKTFYPJLEGNXRG-NRFANRHFSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-33-26-16-8-7-15-25(26)31-20-21(19-27(31)32)28-29-23-13-5-6-14-24(23)30(28)17-9-10-18-34-22-11-3-2-4-12-22/h2-8,11-16,21H,9-10,17-20H2,1H3/t21-/m0/s1.
What are the key properties of (4S)-1-(2-methoxyphenyl)-4-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-2-one?
(4S)-1-(2-methoxyphenyl)-4-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 455.56 g/mol, XLogP of 5.42, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(2-methoxyphenyl)-4-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 40812287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).