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

C28H29N3O3 — CID 27407351

IUPAC(4R)-4-[1-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
SMILESCc1cccc(OC[C@H](O)Cn2c([C@@H]3CC(=O)N(c4cccc(C)c4)C3)nc3ccccc32)c1
InChIInChI=1S/C28H29N3O3/c1-19-7-5-9-22(13-19)30-16-21(15-27(30)33)28-29-25-11-3-4-12-26(25)31(28)17-23(32)18-34-24-10-6-8-20(2)14-24/h3-14,21,23,32H,15-18H2,1-2H3/t21-,23-/m1/s1
InChIKeyFGYPSWUMRJHBBP-FYYLOGMGSA-N
MW455.56 g/mol
LogP4.61
Rot. Bonds7

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

(4R)-4-[1-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one (PubChem CID 27407351) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is (4R)-4-[1-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[1-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
PubChem CID27407351
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name(4R)-4-[1-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
SMILESCc1cccc(OC[C@H](O)Cn2c([C@@H]3CC(=O)N(c4cccc(C)c4)C3)nc3ccccc32)c1
InChIInChI=1S/C28H29N3O3/c1-19-7-5-9-22(13-19)30-16-21(15-27(30)33)28-29-25-11-3-4-12-26(25)31(28)17-23(32)18-34-24-10-6-8-20(2)14-24/h3-14,21,23,32H,15-18H2,1-2H3/t21-,23-/m1/s1
InChIKeyFGYPSWUMRJHBBP-FYYLOGMGSA-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-[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 92902193
(4R)-4-[1-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 92902196
(4S)-4-[1-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 27407326
(4S)-4-[1-[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 27407319
(4R)-4-[1-[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 92902217
1-tert-butyl-4-[1-[2-hydroxy-3-(3-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 50751633
(4R)-4-[1-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
CID 27407620
(4R)-4-[1-[(2S)-2-hydroxy-3-phenoxypropyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 27407824
(4S)-4-[1-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one
CID 27408145
(4R)-1-(3-fluorophenyl)-4-[1-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 27408113
(4R)-4-[1-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
CID 92902148
4-[1-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one
CID 43841589

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[1-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one?
The IUPAC name of (4R)-4-[1-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one (CID 27407351) is (4R)-4-[1-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[1-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[1-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one is Cc1cccc(OC[C@H](O)Cn2c([C@@H]3CC(=O)N(c4cccc(C)c4)C3)nc3ccccc32)c1.
What is the InChIKey of (4R)-4-[1-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one?
The InChIKey is FGYPSWUMRJHBBP-FYYLOGMGSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-19-7-5-9-22(13-19)30-16-21(15-27(30)33)28-29-25-11-3-4-12-26(25)31(28)17-23(32)18-34-24-10-6-8-20(2)14-24/h3-14,21,23,32H,15-18H2,1-2H3/t21-,23-/m1/s1.
What are the key properties of (4R)-4-[1-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one?
(4R)-4-[1-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-(3-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 (4R)-4-[1-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 27407351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).