(4S)-1-(4-ethylphenyl)-4-[1-[(2S)-2-hydroxy-3-phenoxypropyl]benzimidazol-2-yl]pyrrolidin-2-one

C28H29N3O3 — CID 92902228

IUPAC(4S)-1-(4-ethylphenyl)-4-[1-[(2S)-2-hydroxy-3-phenoxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCCc1ccc(N2C[C@@H](c3nc4ccccc4n3C[C@H](O)COc3ccccc3)CC2=O)cc1
InChIInChI=1S/C28H29N3O3/c1-2-20-12-14-22(15-13-20)30-17-21(16-27(30)33)28-29-25-10-6-7-11-26(25)31(28)18-23(32)19-34-24-8-4-3-5-9-24/h3-15,21,23,32H,2,16-19H2,1H3/t21-,23-/m0/s1
InChIKeyICFIQOOEBSCUQK-GMAHTHKFSA-N
MW455.56 g/mol
LogP4.56
Rot. Bonds8

About (4S)-1-(4-ethylphenyl)-4-[1-[(2S)-2-hydroxy-3-phenoxypropyl]benzimidazol-2-yl]pyrrolidin-2-one

(4S)-1-(4-ethylphenyl)-4-[1-[(2S)-2-hydroxy-3-phenoxypropyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 92902228) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is (4S)-1-(4-ethylphenyl)-4-[1-[(2S)-2-hydroxy-3-phenoxypropyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-(4-ethylphenyl)-4-[1-[(2S)-2-hydroxy-3-phenoxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID92902228
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name(4S)-1-(4-ethylphenyl)-4-[1-[(2S)-2-hydroxy-3-phenoxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCCc1ccc(N2C[C@@H](c3nc4ccccc4n3C[C@H](O)COc3ccccc3)CC2=O)cc1
InChIInChI=1S/C28H29N3O3/c1-2-20-12-14-22(15-13-20)30-17-21(16-27(30)33)28-29-25-10-6-7-11-26(25)31(28)18-23(32)19-34-24-8-4-3-5-9-24/h3-15,21,23,32H,2,16-19H2,1H3/t21-,23-/m0/s1
InChIKeyICFIQOOEBSCUQK-GMAHTHKFSA-N
XLogP4.56
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-4-[1-[(2S)-2-hydroxy-3-phenoxypropyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 27407824
(4R)-1-(4-fluorophenyl)-4-[1-[(2S)-2-hydroxy-3-phenoxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 27407865
(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-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one
CID 27407797
(4S)-4-[1-[(2R)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one
CID 27407434
(4R)-4-[1-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
CID 92902168
(4R)-4-[1-[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 92902217
(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
(4S)-4-[1-[(2R)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 27407791
(4S)-4-[1-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 27407569
4-[1-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 43841598

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(4-ethylphenyl)-4-[1-[(2S)-2-hydroxy-3-phenoxypropyl]benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of (4S)-1-(4-ethylphenyl)-4-[1-[(2S)-2-hydroxy-3-phenoxypropyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 92902228) is (4S)-1-(4-ethylphenyl)-4-[1-[(2S)-2-hydroxy-3-phenoxypropyl]benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-(4-ethylphenyl)-4-[1-[(2S)-2-hydroxy-3-phenoxypropyl]benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for (4S)-1-(4-ethylphenyl)-4-[1-[(2S)-2-hydroxy-3-phenoxypropyl]benzimidazol-2-yl]pyrrolidin-2-one is CCc1ccc(N2C[C@@H](c3nc4ccccc4n3C[C@H](O)COc3ccccc3)CC2=O)cc1.
What is the InChIKey of (4S)-1-(4-ethylphenyl)-4-[1-[(2S)-2-hydroxy-3-phenoxypropyl]benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is ICFIQOOEBSCUQK-GMAHTHKFSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-2-20-12-14-22(15-13-20)30-17-21(16-27(30)33)28-29-25-10-6-7-11-26(25)31(28)18-23(32)19-34-24-8-4-3-5-9-24/h3-15,21,23,32H,2,16-19H2,1H3/t21-,23-/m0/s1.
What are the key properties of (4S)-1-(4-ethylphenyl)-4-[1-[(2S)-2-hydroxy-3-phenoxypropyl]benzimidazol-2-yl]pyrrolidin-2-one?
(4S)-1-(4-ethylphenyl)-4-[1-[(2S)-2-hydroxy-3-phenoxypropyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 455.56 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(4-ethylphenyl)-4-[1-[(2S)-2-hydroxy-3-phenoxypropyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 92902228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).