(4R)-4-[1-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one

C25H29N3O3 — CID 27408154

IUPAC(4R)-4-[1-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one
SMILESC=CCN1C[C@H](c2nc3ccccc3n2C[C@H](O)COc2cc(C)ccc2C)CC1=O
InChIInChI=1S/C25H29N3O3/c1-4-11-27-14-19(13-24(27)30)25-26-21-7-5-6-8-22(21)28(25)15-20(29)16-31-23-12-17(2)9-10-18(23)3/h4-10,12,19-20,29H,1,11,13-16H2,2-3H3/t19-,20+/m1/s1
InChIKeyPNMOONNAJHXUDH-UXHICEINSA-N
MW419.53 g/mol
LogP3.59
Rot. Bonds8

About (4R)-4-[1-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one

(4R)-4-[1-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one (PubChem CID 27408154) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is (4R)-4-[1-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[1-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one
PubChem CID27408154
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name(4R)-4-[1-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one
SMILESC=CCN1C[C@H](c2nc3ccccc3n2C[C@H](O)COc2cc(C)ccc2C)CC1=O
InChIInChI=1S/C25H29N3O3/c1-4-11-27-14-19(13-24(27)30)25-26-21-7-5-6-8-22(21)28(25)15-20(29)16-31-23-12-17(2)9-10-18(23)3/h4-10,12,19-20,29H,1,11,13-16H2,2-3H3/t19-,20+/m1/s1
InChIKeyPNMOONNAJHXUDH-UXHICEINSA-N
XLogP3.59
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.59
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
(4S)-4-[1-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one
CID 27408145
(4R)-1-tert-butyl-4-[1-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 27408205
(4R)-4-[1-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
CID 92902148
(4R)-1-(4-chlorophenyl)-4-[1-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 27408134
(4R)-4-[1-[(2R)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one
CID 97263273
(2S)-1-(2-cyclohexylbenzimidazol-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 92501278
1-(2-cyclobutylbenzimidazol-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol;hydrochloride
CID 138961183
(4R)-1-benzyl-4-[1-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 92902265
4-[1-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 50751730
(4S)-4-[1-[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 27407319

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[1-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one?
The IUPAC name of (4R)-4-[1-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one (CID 27408154) is (4R)-4-[1-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[1-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one?
The canonical SMILES for (4R)-4-[1-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one is C=CCN1C[C@H](c2nc3ccccc3n2C[C@H](O)COc2cc(C)ccc2C)CC1=O.
What is the InChIKey of (4R)-4-[1-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one?
The InChIKey is PNMOONNAJHXUDH-UXHICEINSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-4-11-27-14-19(13-24(27)30)25-26-21-7-5-6-8-22(21)28(25)15-20(29)16-31-23-12-17(2)9-10-18(23)3/h4-10,12,19-20,29H,1,11,13-16H2,2-3H3/t19-,20+/m1/s1.
What are the key properties of (4R)-4-[1-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one?
(4R)-4-[1-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one has a molecular weight of 419.53 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[1-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one is sourced from PubChem (CID 27408154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).