(4R)-1-(4-chlorophenyl)-4-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one

C28H28ClN3O2 — CID 40814059

IUPAC(4R)-1-(4-chlorophenyl)-4-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1cc(C)cc(OCCCn2c([C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)c1
InChIInChI=1S/C28H28ClN3O2/c1-19-14-20(2)16-24(15-19)34-13-5-12-31-26-7-4-3-6-25(26)30-28(31)21-17-27(33)32(18-21)23-10-8-22(29)9-11-23/h3-4,6-11,14-16,21H,5,12-13,17-18H2,1-2H3/t21-/m1/s1
InChIKeyPLCKHORELQHKBD-OAQYLSRUSA-N
MW474.00 g/mol
LogP6.30
Rot. Bonds7

About (4R)-1-(4-chlorophenyl)-4-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one

(4R)-1-(4-chlorophenyl)-4-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 40814059) has the molecular formula C28H28ClN3O2 and a molecular weight of 474.00 g/mol. Its IUPAC name is (4R)-1-(4-chlorophenyl)-4-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-1-(4-chlorophenyl)-4-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID40814059
Molecular FormulaC28H28ClN3O2
Molecular Weight474.00 g/mol
Exact Mass473.19
IUPAC Name(4R)-1-(4-chlorophenyl)-4-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1cc(C)cc(OCCCn2c([C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)c1
InChIInChI=1S/C28H28ClN3O2/c1-19-14-20(2)16-24(15-19)34-13-5-12-31-26-7-4-3-6-25(26)30-28(31)21-17-27(33)32(18-21)23-10-8-22(29)9-11-23/h3-4,6-11,14-16,21H,5,12-13,17-18H2,1-2H3/t21-/m1/s1
InChIKeyPLCKHORELQHKBD-OAQYLSRUSA-N
XLogP6.30
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.00
LogP ≤ 56.30
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)-1-(4-chlorophenyl)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40814015
(4R)-1-(4-chlorophenyl)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40814069
(4S)-4-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 40852493
4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(4-chlorophenyl)pyrrolidin-2-one
CID 18889097
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)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 40812310
(4R)-4-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 40812303
(4R)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 40814165
(4R)-4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 40814128
4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one
CID 17004855
1-(4-chlorophenyl)-4-[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 18889085

Frequently Asked Questions

What is the IUPAC name of (4R)-1-(4-chlorophenyl)-4-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of (4R)-1-(4-chlorophenyl)-4-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 40814059) is (4R)-1-(4-chlorophenyl)-4-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-1-(4-chlorophenyl)-4-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for (4R)-1-(4-chlorophenyl)-4-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one is Cc1cc(C)cc(OCCCn2c([C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3)nc3ccccc32)c1.
What is the InChIKey of (4R)-1-(4-chlorophenyl)-4-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is PLCKHORELQHKBD-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H28ClN3O2/c1-19-14-20(2)16-24(15-19)34-13-5-12-31-26-7-4-3-6-25(26)30-28(31)21-17-27(33)32(18-21)23-10-8-22(29)9-11-23/h3-4,6-11,14-16,21H,5,12-13,17-18H2,1-2H3/t21-/m1/s1.
What are the key properties of (4R)-1-(4-chlorophenyl)-4-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?
(4R)-1-(4-chlorophenyl)-4-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 474.00 g/mol, XLogP of 6.30, 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-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 40814059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).