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

C28H29N3O3 — CID 39115946

IUPAC(4S)-4-[1-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
SMILESCc1ccc(OC[C@H](O)Cn2c([C@H]3CC(=O)N(c4ccccc4C)C3)nc3ccccc32)cc1
InChIInChI=1S/C28H29N3O3/c1-19-11-13-23(14-12-19)34-18-22(32)17-31-26-10-6-4-8-24(26)29-28(31)21-15-27(33)30(16-21)25-9-5-3-7-20(25)2/h3-14,21-22,32H,15-18H2,1-2H3/t21-,22+/m0/s1
InChIKeyBXDCWIODVLQZGU-FCHUYYIVSA-N
MW455.56 g/mol
LogP4.61
Rot. Bonds7

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

(4S)-4-[1-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one (PubChem CID 39115946) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is (4S)-4-[1-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[1-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
PubChem CID39115946
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name(4S)-4-[1-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
SMILESCc1ccc(OC[C@H](O)Cn2c([C@H]3CC(=O)N(c4ccccc4C)C3)nc3ccccc32)cc1
InChIInChI=1S/C28H29N3O3/c1-19-11-13-23(14-12-19)34-18-22(32)17-31-26-10-6-4-8-24(26)29-28(31)21-15-27(33)30(16-21)25-9-5-3-7-20(25)2/h3-14,21-22,32H,15-18H2,1-2H3/t21-,22+/m0/s1
InChIKeyBXDCWIODVLQZGU-FCHUYYIVSA-N
XLogP4.61
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-4-[1-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 39115992
(4R)-4-[1-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 92902196
(4R)-4-[1-[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 92902217
(4S)-4-[1-[(2R)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 27407791
(4R)-1-tert-butyl-4-[1-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 27408178
(4S)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 40813831
1-(2-fluorophenyl)-4-[1-[2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 43841668
(4S)-4-[1-[(2R)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one
CID 27407434
4-[1-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 50751730
(4R)-4-[1-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
CID 27407620
(4R)-4-[1-[(2R)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one
CID 97263273
(4R)-4-[1-[(2S)-2-hydroxy-3-phenoxypropyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 27407824

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[1-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one?
The IUPAC name of (4S)-4-[1-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one (CID 39115946) is (4S)-4-[1-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[1-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-4-[1-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one is Cc1ccc(OC[C@H](O)Cn2c([C@H]3CC(=O)N(c4ccccc4C)C3)nc3ccccc32)cc1.
What is the InChIKey of (4S)-4-[1-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one?
The InChIKey is BXDCWIODVLQZGU-FCHUYYIVSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-19-11-13-23(14-12-19)34-18-22(32)17-31-26-10-6-4-8-24(26)29-28(31)21-15-27(33)30(16-21)25-9-5-3-7-20(25)2/h3-14,21-22,32H,15-18H2,1-2H3/t21-,22+/m0/s1.
What are the key properties of (4S)-4-[1-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one?
(4S)-4-[1-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one has a molecular weight of 455.56 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[1-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 39115946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).