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

C29H31N3O3 — CID 27407319

IUPAC(4S)-4-[1-[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
SMILESCc1cccc(N2C[C@@H](c3nc4ccccc4n3C[C@@H](O)COc3ccc(C)cc3C)CC2=O)c1
InChIInChI=1S/C29H31N3O3/c1-19-7-6-8-23(14-19)31-16-22(15-28(31)34)29-30-25-9-4-5-10-26(25)32(29)17-24(33)18-35-27-12-11-20(2)13-21(27)3/h4-14,22,24,33H,15-18H2,1-3H3/t22-,24+/m0/s1
InChIKeyCZSXHAXRVXCCMZ-LADGPHEKSA-N
MW469.59 g/mol
LogP4.92
Rot. Bonds7

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

(4S)-4-[1-[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one (PubChem CID 27407319) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is (4S)-4-[1-[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[1-[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
PubChem CID27407319
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name(4S)-4-[1-[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
SMILESCc1cccc(N2C[C@@H](c3nc4ccccc4n3C[C@@H](O)COc3ccc(C)cc3C)CC2=O)c1
InChIInChI=1S/C29H31N3O3/c1-19-7-6-8-23(14-19)31-16-22(15-28(31)34)29-30-25-9-4-5-10-26(25)32(29)17-24(33)18-35-27-12-11-20(2)13-21(27)3/h4-14,22,24,33H,15-18H2,1-3H3/t22-,24+/m0/s1
InChIKeyCZSXHAXRVXCCMZ-LADGPHEKSA-N
XLogP4.92
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one
CID 43841589
4-[1-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 50751730
(4R)-4-[1-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 92902196
(4R)-4-[1-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 27407351
(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)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
CID 92902148
(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-(2,3-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
CID 92902139
(4R)-1-(4-chlorophenyl)-4-[1-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 27408134
4-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 17004073
4-[1-[2-hydroxy-3-(2-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 43841597
(4R)-4-[1-[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 92902217

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[1-[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one?
The IUPAC name of (4S)-4-[1-[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one (CID 27407319) is (4S)-4-[1-[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[1-[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-4-[1-[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one is Cc1cccc(N2C[C@@H](c3nc4ccccc4n3C[C@@H](O)COc3ccc(C)cc3C)CC2=O)c1.
What is the InChIKey of (4S)-4-[1-[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one?
The InChIKey is CZSXHAXRVXCCMZ-LADGPHEKSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-19-7-6-8-23(14-19)31-16-22(15-28(31)34)29-30-25-9-4-5-10-26(25)32(29)17-24(33)18-35-27-12-11-20(2)13-21(27)3/h4-14,22,24,33H,15-18H2,1-3H3/t22-,24+/m0/s1.
What are the key properties of (4S)-4-[1-[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one?
(4S)-4-[1-[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one has a molecular weight of 469.59 g/mol, XLogP of 4.92, 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-(2,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 27407319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).