(4S)-4-[1-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one

C29H31N3O3 — CID 27407326

IUPAC(4S)-4-[1-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
SMILESCCc1ccc(OC[C@@H](O)Cn2c([C@H]3CC(=O)N(c4cccc(C)c4)C3)nc3ccccc32)cc1
InChIInChI=1S/C29H31N3O3/c1-3-21-11-13-25(14-12-21)35-19-24(33)18-32-27-10-5-4-9-26(27)30-29(32)22-16-28(34)31(17-22)23-8-6-7-20(2)15-23/h4-15,22,24,33H,3,16-19H2,1-2H3/t22-,24-/m0/s1
InChIKeyZLYXHSHMSUKJJX-UPVQGACJSA-N
MW469.59 g/mol
LogP4.87
Rot. Bonds8

About (4S)-4-[1-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one

(4S)-4-[1-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one (PubChem CID 27407326) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is (4S)-4-[1-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[1-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
PubChem CID27407326
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name(4S)-4-[1-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
SMILESCCc1ccc(OC[C@@H](O)Cn2c([C@H]3CC(=O)N(c4cccc(C)c4)C3)nc3ccccc32)cc1
InChIInChI=1S/C29H31N3O3/c1-3-21-11-13-25(14-12-21)35-19-24(33)18-32-27-10-5-4-9-26(27)30-29(32)22-16-28(34)31(17-22)23-8-6-7-20(2)15-23/h4-15,22,24,33H,3,16-19H2,1-2H3/t22-,24-/m0/s1
InChIKeyZLYXHSHMSUKJJX-UPVQGACJSA-N
XLogP4.87
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S)-4-[1-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-4-[1-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 92902196
(4S)-4-[1-[(2R)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one
CID 27407797
(4R)-4-[1-[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 92902193
(4R)-4-[1-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 27407351
(4S)-1-(4-ethylphenyl)-4-[1-[(2S)-2-hydroxy-3-phenoxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 92902228
(4S)-4-[1-[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 27407319
(4R)-1-(3-fluorophenyl)-4-[1-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 27408113
(4S)-4-[1-[(2R)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one
CID 27407434
(4S)-1-(3-fluorophenyl)-4-[1-[(2R)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 39116016
(4R)-1-tert-butyl-4-[1-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 96571184
(4R)-4-[1-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
CID 27407620
(4R)-4-[1-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
CID 92902168

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[1-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one?
The IUPAC name of (4S)-4-[1-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one (CID 27407326) is (4S)-4-[1-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[1-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-4-[1-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one is CCc1ccc(OC[C@@H](O)Cn2c([C@H]3CC(=O)N(c4cccc(C)c4)C3)nc3ccccc32)cc1.
What is the InChIKey of (4S)-4-[1-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one?
The InChIKey is ZLYXHSHMSUKJJX-UPVQGACJSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-3-21-11-13-25(14-12-21)35-19-24(33)18-32-27-10-5-4-9-26(27)30-29(32)22-16-28(34)31(17-22)23-8-6-7-20(2)15-23/h4-15,22,24,33H,3,16-19H2,1-2H3/t22-,24-/m0/s1.
What are the key properties of (4S)-4-[1-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one?
(4S)-4-[1-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one has a molecular weight of 469.59 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[1-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 27407326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).