(4R)-1-(4-chlorophenyl)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one

C27H26ClN3O2 — CID 40814069

IUPAC(4R)-1-(4-chlorophenyl)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1ccc(OCCCn2c([C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)cc1
InChIInChI=1S/C27H26ClN3O2/c1-19-7-13-23(14-8-19)33-16-4-15-30-25-6-3-2-5-24(25)29-27(30)20-17-26(32)31(18-20)22-11-9-21(28)10-12-22/h2-3,5-14,20H,4,15-18H2,1H3/t20-/m1/s1
InChIKeyWCJKGLTZYLNFBR-HXUWFJFHSA-N
MW459.98 g/mol
LogP5.99
Rot. Bonds7

About (4R)-1-(4-chlorophenyl)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one

(4R)-1-(4-chlorophenyl)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 40814069) has the molecular formula C27H26ClN3O2 and a molecular weight of 459.98 g/mol. Its IUPAC name is (4R)-1-(4-chlorophenyl)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-1-(4-chlorophenyl)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID40814069
Molecular FormulaC27H26ClN3O2
Molecular Weight459.98 g/mol
Exact Mass459.17
IUPAC Name(4R)-1-(4-chlorophenyl)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1ccc(OCCCn2c([C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)cc1
InChIInChI=1S/C27H26ClN3O2/c1-19-7-13-23(14-8-19)33-16-4-15-30-25-6-3-2-5-24(25)29-27(30)20-17-26(32)31(18-20)22-11-9-21(28)10-12-22/h2-3,5-14,20H,4,15-18H2,1H3/t20-/m1/s1
InChIKeyWCJKGLTZYLNFBR-HXUWFJFHSA-N
XLogP5.99
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.98
LogP ≤ 55.99
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

(4S)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 40812310
(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-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40814059
4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(4-chlorophenyl)pyrrolidin-2-one
CID 18889097
(4S)-4-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 7011289
1-(4-chlorophenyl)-4-[1-(3-naphthalen-2-yloxypropyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 18889086
(4R)-1-(4-chlorophenyl)-4-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 40813996
(4S)-1-(4-chlorophenyl)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40814015
(4R)-4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 40814128
(4R)-4-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 40812303
(4R)-4-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
CID 40725103
(4S)-1-(2-chlorophenyl)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 29347150

Frequently Asked Questions

What is the IUPAC name of (4R)-1-(4-chlorophenyl)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of (4R)-1-(4-chlorophenyl)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 40814069) is (4R)-1-(4-chlorophenyl)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-1-(4-chlorophenyl)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for (4R)-1-(4-chlorophenyl)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one is Cc1ccc(OCCCn2c([C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)cc1.
What is the InChIKey of (4R)-1-(4-chlorophenyl)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is WCJKGLTZYLNFBR-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H26ClN3O2/c1-19-7-13-23(14-8-19)33-16-4-15-30-25-6-3-2-5-24(25)29-27(30)20-17-26(32)31(18-20)22-11-9-21(28)10-12-22/h2-3,5-14,20H,4,15-18H2,1H3/t20-/m1/s1.
What are the key properties of (4R)-1-(4-chlorophenyl)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?
(4R)-1-(4-chlorophenyl)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 459.98 g/mol, XLogP of 5.99, 7 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-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 40814069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).