(4S)-4-[1-[(2R)-3-(2,3-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one

C28H29N3O3 — CID 92902139

IUPAC(4S)-4-[1-[(2R)-3-(2,3-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
SMILESCc1cccc(OC[C@H](O)Cn2c([C@H]3CC(=O)N(c4ccccc4)C3)nc3ccccc32)c1C
InChIInChI=1S/C28H29N3O3/c1-19-9-8-14-26(20(19)2)34-18-23(32)17-31-25-13-7-6-12-24(25)29-28(31)21-15-27(33)30(16-21)22-10-4-3-5-11-22/h3-14,21,23,32H,15-18H2,1-2H3/t21-,23+/m0/s1
InChIKeyZKPYMYFZMMOQAH-JTHBVZDNSA-N
MW455.56 g/mol
LogP4.61
Rot. Bonds7

About (4S)-4-[1-[(2R)-3-(2,3-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one

(4S)-4-[1-[(2R)-3-(2,3-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one (PubChem CID 92902139) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is (4S)-4-[1-[(2R)-3-(2,3-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[1-[(2R)-3-(2,3-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
PubChem CID92902139
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name(4S)-4-[1-[(2R)-3-(2,3-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
SMILESCc1cccc(OC[C@H](O)Cn2c([C@H]3CC(=O)N(c4ccccc4)C3)nc3ccccc32)c1C
InChIInChI=1S/C28H29N3O3/c1-19-9-8-14-26(20(19)2)34-18-23(32)17-31-25-13-7-6-12-24(25)29-28(31)21-15-27(33)30(16-21)22-10-4-3-5-11-22/h3-14,21,23,32H,15-18H2,1-2H3/t21-,23+/m0/s1
InChIKeyZKPYMYFZMMOQAH-JTHBVZDNSA-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-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
CID 92902148
4-[1-[2-hydroxy-3-(2-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 43841597
(4S)-4-[1-[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 27407319
(4S)-4-[1-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 92902247
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
4-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
CID 17002581
4-[1-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one
CID 43841589
(4R)-4-[1-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 27407351
(4R)-4-[1-[(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-chlorophenyl)pyrrolidin-2-one
CID 27407541
(4R)-4-[1-[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 92902193
(4R)-1-(4-chlorophenyl)-4-[1-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 27408134

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[1-[(2R)-3-(2,3-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one?
The IUPAC name of (4S)-4-[1-[(2R)-3-(2,3-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one (CID 92902139) is (4S)-4-[1-[(2R)-3-(2,3-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[1-[(2R)-3-(2,3-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one?
The canonical SMILES for (4S)-4-[1-[(2R)-3-(2,3-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one is Cc1cccc(OC[C@H](O)Cn2c([C@H]3CC(=O)N(c4ccccc4)C3)nc3ccccc32)c1C.
What is the InChIKey of (4S)-4-[1-[(2R)-3-(2,3-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one?
The InChIKey is ZKPYMYFZMMOQAH-JTHBVZDNSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-19-9-8-14-26(20(19)2)34-18-23(32)17-31-25-13-7-6-12-24(25)29-28(31)21-15-27(33)30(16-21)22-10-4-3-5-11-22/h3-14,21,23,32H,15-18H2,1-2H3/t21-,23+/m0/s1.
What are the key properties of (4S)-4-[1-[(2R)-3-(2,3-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one?
(4S)-4-[1-[(2R)-3-(2,3-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-phenylpyrrolidin-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)-3-(2,3-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one is sourced from PubChem (CID 92902139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).