(4R)-1-(4-chlorophenyl)-4-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-2-one

C27H26ClN3O2 — CID 40813996

IUPAC(4R)-1-(4-chlorophenyl)-4-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-2-one
SMILESO=C1C[C@@H](c2nc3ccccc3n2CCCCOc2ccccc2)CN1c1ccc(Cl)cc1
InChIInChI=1S/C27H26ClN3O2/c28-21-12-14-22(15-13-21)31-19-20(18-26(31)32)27-29-24-10-4-5-11-25(24)30(27)16-6-7-17-33-23-8-2-1-3-9-23/h1-5,8-15,20H,6-7,16-19H2/t20-/m1/s1
InChIKeyLRPVJXXIIASDNI-HXUWFJFHSA-N
MW459.98 g/mol
LogP6.07
Rot. Bonds8

About (4R)-1-(4-chlorophenyl)-4-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-2-one

(4R)-1-(4-chlorophenyl)-4-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 40813996) has the molecular formula C27H26ClN3O2 and a molecular weight of 459.98 g/mol. Its IUPAC name is (4R)-1-(4-chlorophenyl)-4-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-1-(4-chlorophenyl)-4-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID40813996
Molecular FormulaC27H26ClN3O2
Molecular Weight459.98 g/mol
Exact Mass459.17
IUPAC Name(4R)-1-(4-chlorophenyl)-4-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-2-one
SMILESO=C1C[C@@H](c2nc3ccccc3n2CCCCOc2ccccc2)CN1c1ccc(Cl)cc1
InChIInChI=1S/C27H26ClN3O2/c28-21-12-14-22(15-13-21)31-19-20(18-26(31)32)27-29-24-10-4-5-11-25(24)30(27)16-6-7-17-33-23-8-2-1-3-9-23/h1-5,8-15,20H,6-7,16-19H2/t20-/m1/s1
InChIKeyLRPVJXXIIASDNI-HXUWFJFHSA-N
XLogP6.07
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.98
LogP ≤ 56.07
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-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(4-chlorophenyl)pyrrolidin-2-one
CID 18889097
(4R)-4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 40814128
(4S)-4-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 40852493
(4R)-1-(4-chlorophenyl)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40814069
(4R)-1-(4-chlorophenyl)-4-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40814059
1-(4-chlorophenyl)-4-[1-(3-naphthalen-2-yloxypropyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 18889086
(4S)-1-(4-ethoxyphenyl)-4-[1-(3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 40775584
(4S)-1-(4-chlorophenyl)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40814015
(4R)-1-(3-chlorophenyl)-4-[1-(2-phenoxyethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 40813543
1-(4-chlorophenyl)-4-(1-octadecylbenzimidazol-2-yl)pyrrolidin-2-one
CID 18889038
1-(4-chlorophenyl)-4-(1-nonylbenzimidazol-2-yl)pyrrolidin-2-one
CID 18889044
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 (4R)-1-(4-chlorophenyl)-4-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of (4R)-1-(4-chlorophenyl)-4-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-2-one (CID 40813996) is (4R)-1-(4-chlorophenyl)-4-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-1-(4-chlorophenyl)-4-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for (4R)-1-(4-chlorophenyl)-4-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-2-one is O=C1C[C@@H](c2nc3ccccc3n2CCCCOc2ccccc2)CN1c1ccc(Cl)cc1.
What is the InChIKey of (4R)-1-(4-chlorophenyl)-4-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is LRPVJXXIIASDNI-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H26ClN3O2/c28-21-12-14-22(15-13-21)31-19-20(18-26(31)32)27-29-24-10-4-5-11-25(24)30(27)16-6-7-17-33-23-8-2-1-3-9-23/h1-5,8-15,20H,6-7,16-19H2/t20-/m1/s1.
What are the key properties of (4R)-1-(4-chlorophenyl)-4-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-2-one?
(4R)-1-(4-chlorophenyl)-4-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 459.98 g/mol, XLogP of 6.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-(4-chlorophenyl)-4-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 40813996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).