(4R)-1-tert-butyl-4-[1-[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one

C25H30ClN3O3 — CID 27408199

IUPAC(4R)-1-tert-butyl-4-[1-[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1cc(OC[C@H](O)Cn2c([C@@H]3CC(=O)N(C(C)(C)C)C3)nc3ccccc32)ccc1Cl
InChIInChI=1S/C25H30ClN3O3/c1-16-11-19(9-10-20(16)26)32-15-18(30)14-28-22-8-6-5-7-21(22)27-24(28)17-12-23(31)29(13-17)25(2,3)4/h5-11,17-18,30H,12-15H2,1-4H3/t17-,18-/m1/s1
InChIKeyKEQDMERUVVPFNF-QZTJIDSGSA-N
MW455.99 g/mol
LogP4.55
Rot. Bonds6

About (4R)-1-tert-butyl-4-[1-[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one

(4R)-1-tert-butyl-4-[1-[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 27408199) has the molecular formula C25H30ClN3O3 and a molecular weight of 455.99 g/mol. Its IUPAC name is (4R)-1-tert-butyl-4-[1-[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-1-tert-butyl-4-[1-[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID27408199
Molecular FormulaC25H30ClN3O3
Molecular Weight455.99 g/mol
Exact Mass455.20
IUPAC Name(4R)-1-tert-butyl-4-[1-[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1cc(OC[C@H](O)Cn2c([C@@H]3CC(=O)N(C(C)(C)C)C3)nc3ccccc32)ccc1Cl
InChIInChI=1S/C25H30ClN3O3/c1-16-11-19(9-10-20(16)26)32-15-18(30)14-28-22-8-6-5-7-21(22)27-24(28)17-12-23(31)29(13-17)25(2,3)4/h5-11,17-18,30H,12-15H2,1-4H3/t17-,18-/m1/s1
InChIKeyKEQDMERUVVPFNF-QZTJIDSGSA-N
XLogP4.55
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.99
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-tert-butyl-4-[1-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 43841692
(4R)-1-tert-butyl-4-[1-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 27408178
1-tert-butyl-4-[1-(2-hydroxy-3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 50751827
1-tert-butyl-4-[1-[2-hydroxy-3-(3-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 50751633
(4R)-1-tert-butyl-4-[1-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 96571184
(4R)-1-tert-butyl-4-[1-[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 96571177
(4R)-1-tert-butyl-4-[1-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 27408205
(4S)-1-(4-chlorophenyl)-4-[1-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 27408136
(4S)-1-benzyl-4-[1-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 27408319
(4R)-4-[1-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
CID 27407620
4-[1-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 43841598
(4S)-4-[1-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 27407569

Frequently Asked Questions

What is the IUPAC name of (4R)-1-tert-butyl-4-[1-[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of (4R)-1-tert-butyl-4-[1-[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 27408199) is (4R)-1-tert-butyl-4-[1-[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-1-tert-butyl-4-[1-[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for (4R)-1-tert-butyl-4-[1-[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one is Cc1cc(OC[C@H](O)Cn2c([C@@H]3CC(=O)N(C(C)(C)C)C3)nc3ccccc32)ccc1Cl.
What is the InChIKey of (4R)-1-tert-butyl-4-[1-[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is KEQDMERUVVPFNF-QZTJIDSGSA-N. The full InChI is InChI=1S/C25H30ClN3O3/c1-16-11-19(9-10-20(16)26)32-15-18(30)14-28-22-8-6-5-7-21(22)27-24(28)17-12-23(31)29(13-17)25(2,3)4/h5-11,17-18,30H,12-15H2,1-4H3/t17-,18-/m1/s1.
What are the key properties of (4R)-1-tert-butyl-4-[1-[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one?
(4R)-1-tert-butyl-4-[1-[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 455.99 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-tert-butyl-4-[1-[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 27408199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).