(4S)-4-[1-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one

C24H27N3O3 — CID 27408145

IUPAC(4S)-4-[1-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one
SMILESC=CCN1C[C@@H](c2nc3ccccc3n2C[C@H](O)COc2cccc(C)c2)CC1=O
InChIInChI=1S/C24H27N3O3/c1-3-11-26-14-18(13-23(26)29)24-25-21-9-4-5-10-22(21)27(24)15-19(28)16-30-20-8-6-7-17(2)12-20/h3-10,12,18-19,28H,1,11,13-16H2,2H3/t18-,19-/m0/s1
InChIKeyTUNNGAUCFZHTNT-OALUTQOASA-N
MW405.50 g/mol
LogP3.29
Rot. Bonds8

About (4S)-4-[1-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one

(4S)-4-[1-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one (PubChem CID 27408145) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is (4S)-4-[1-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[1-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one
PubChem CID27408145
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name(4S)-4-[1-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one
SMILESC=CCN1C[C@@H](c2nc3ccccc3n2C[C@H](O)COc2cccc(C)c2)CC1=O
InChIInChI=1S/C24H27N3O3/c1-3-11-26-14-18(13-23(26)29)24-25-21-9-4-5-10-22(21)27(24)15-19(28)16-30-20-8-6-7-17(2)12-20/h3-10,12,18-19,28H,1,11,13-16H2,2H3/t18-,19-/m0/s1
InChIKeyTUNNGAUCFZHTNT-OALUTQOASA-N
XLogP3.29
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-[1-[(2R)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one
CID 92902281
(4S)-4-[1-[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one
CID 92902278
(4R)-4-[1-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one
CID 27408154
(4R)-4-[1-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 27407351
1-tert-butyl-4-[1-[2-hydroxy-3-(3-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 50751633
(4R)-4-[1-[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 92902193
1-(2-cyclohexylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-ol;hydrochloride
CID 138960136
(4R)-4-[1-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 92902196
(4S)-1-benzyl-4-[1-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 27408319
(4R)-4-[1-[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 92902217
(4R)-4-[1-[(2R)-2-methylbutyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one
CID 95116878
(4S)-4-[1-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 27407326

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[1-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one?
The IUPAC name of (4S)-4-[1-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one (CID 27408145) is (4S)-4-[1-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[1-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one?
The canonical SMILES for (4S)-4-[1-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one is C=CCN1C[C@@H](c2nc3ccccc3n2C[C@H](O)COc2cccc(C)c2)CC1=O.
What is the InChIKey of (4S)-4-[1-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one?
The InChIKey is TUNNGAUCFZHTNT-OALUTQOASA-N. The full InChI is InChI=1S/C24H27N3O3/c1-3-11-26-14-18(13-23(26)29)24-25-21-9-4-5-10-22(21)27(24)15-19(28)16-30-20-8-6-7-17(2)12-20/h3-10,12,18-19,28H,1,11,13-16H2,2H3/t18-,19-/m0/s1.
What are the key properties of (4S)-4-[1-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one?
(4S)-4-[1-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one has a molecular weight of 405.50 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[1-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one is sourced from PubChem (CID 27408145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).