(4S)-1-(3-chlorophenyl)-4-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one

C28H28ClN3O2 — CID 92669606

IUPAC(4S)-1-(3-chlorophenyl)-4-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1ccccc1OCCCCn1c([C@H]2CC(=O)N(c3cccc(Cl)c3)C2)nc2ccccc21
InChIInChI=1S/C28H28ClN3O2/c1-20-9-2-5-14-26(20)34-16-7-6-15-31-25-13-4-3-12-24(25)30-28(31)21-17-27(33)32(19-21)23-11-8-10-22(29)18-23/h2-5,8-14,18,21H,6-7,15-17,19H2,1H3/t21-/m0/s1
InChIKeyQIGBZKXMWUNEDN-NRFANRHFSA-N
MW474.00 g/mol
LogP6.38
Rot. Bonds8

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

(4S)-1-(3-chlorophenyl)-4-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 92669606) has the molecular formula C28H28ClN3O2 and a molecular weight of 474.00 g/mol. Its IUPAC name is (4S)-1-(3-chlorophenyl)-4-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-(3-chlorophenyl)-4-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID92669606
Molecular FormulaC28H28ClN3O2
Molecular Weight474.00 g/mol
Exact Mass473.19
IUPAC Name(4S)-1-(3-chlorophenyl)-4-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1ccccc1OCCCCn1c([C@H]2CC(=O)N(c3cccc(Cl)c3)C2)nc2ccccc21
InChIInChI=1S/C28H28ClN3O2/c1-20-9-2-5-14-26(20)34-16-7-6-15-31-25-13-4-3-12-24(25)30-28(31)21-17-27(33)32(19-21)23-11-8-10-22(29)18-23/h2-5,8-14,18,21H,6-7,15-17,19H2,1H3/t21-/m0/s1
InChIKeyQIGBZKXMWUNEDN-NRFANRHFSA-N
XLogP6.38
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.00
LogP ≤ 56.38
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

1-(3-chlorophenyl)-4-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 18889184
(4R)-1-(3-chlorophenyl)-4-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40813580
(4S)-1-(3-chlorophenyl)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40813546
(4R)-1-(3-chlorophenyl)-4-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40813538
(4R)-1-(3-chlorophenyl)-4-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40775488
(4R)-1-(3-chlorophenyl)-4-[1-[3-(2,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40852332
(4S)-1-(3-chlorophenyl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40813586
4-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
CID 17002581
4-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]-1-(3-chlorophenyl)pyrrolidin-2-one
CID 18889198
1-(3-chlorophenyl)-4-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004133
4-[1-[4-(2-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-(3-chlorophenyl)pyrrolidin-2-one
CID 18889188
4-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 17004073

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(3-chlorophenyl)-4-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of (4S)-1-(3-chlorophenyl)-4-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 92669606) is (4S)-1-(3-chlorophenyl)-4-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-(3-chlorophenyl)-4-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for (4S)-1-(3-chlorophenyl)-4-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one is Cc1ccccc1OCCCCn1c([C@H]2CC(=O)N(c3cccc(Cl)c3)C2)nc2ccccc21.
What is the InChIKey of (4S)-1-(3-chlorophenyl)-4-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is QIGBZKXMWUNEDN-NRFANRHFSA-N. The full InChI is InChI=1S/C28H28ClN3O2/c1-20-9-2-5-14-26(20)34-16-7-6-15-31-25-13-4-3-12-24(25)30-28(31)21-17-27(33)32(19-21)23-11-8-10-22(29)18-23/h2-5,8-14,18,21H,6-7,15-17,19H2,1H3/t21-/m0/s1.
What are the key properties of (4S)-1-(3-chlorophenyl)-4-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?
(4S)-1-(3-chlorophenyl)-4-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 474.00 g/mol, XLogP of 6.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(3-chlorophenyl)-4-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 92669606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).