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

C29H31N3O3 — CID 50751730

IUPAC4-[1-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
SMILESCc1ccc(N2CC(c3nc4ccccc4n3CC(O)COc3ccc(C)cc3C)CC2=O)cc1
InChIInChI=1S/C29H31N3O3/c1-19-8-11-23(12-9-19)31-16-22(15-28(31)34)29-30-25-6-4-5-7-26(25)32(29)17-24(33)18-35-27-13-10-20(2)14-21(27)3/h4-14,22,24,33H,15-18H2,1-3H3
InChIKeyDZAVLAJQBMJEJO-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.92
Rot. Bonds7

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

4-[1-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one (PubChem CID 50751730) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 4-[1-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[1-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
PubChem CID50751730
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name4-[1-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
SMILESCc1ccc(N2CC(c3nc4ccccc4n3CC(O)COc3ccc(C)cc3C)CC2=O)cc1
InChIInChI=1S/C29H31N3O3/c1-19-8-11-23(12-9-19)31-16-22(15-28(31)34)29-30-25-6-4-5-7-26(25)32(29)17-24(33)18-35-27-13-10-20(2)14-21(27)3/h4-14,22,24,33H,15-18H2,1-3H3
InChIKeyDZAVLAJQBMJEJO-UHFFFAOYSA-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

(4S)-4-[1-[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 27407319
(4R)-4-[1-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
CID 92902148
4-[1-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one
CID 43841589
(4R)-4-[1-[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 92902217
(4R)-1-(4-chlorophenyl)-4-[1-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 27408134
4-[1-[2-hydroxy-3-(2-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 43841597
(4S)-4-[1-[(2R)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 27407791
(4R)-4-[1-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 92902196
(4S)-4-[1-[(2R)-3-(2,3-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
CID 92902139
(4S)-4-[1-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 27407569
(4S)-4-[1-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 92902247
4-[1-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 43841598

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one?
The IUPAC name of 4-[1-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one (CID 50751730) is 4-[1-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[1-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-[1-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one is Cc1ccc(N2CC(c3nc4ccccc4n3CC(O)COc3ccc(C)cc3C)CC2=O)cc1.
What is the InChIKey of 4-[1-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one?
The InChIKey is DZAVLAJQBMJEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-19-8-11-23(12-9-19)31-16-22(15-28(31)34)29-30-25-6-4-5-7-26(25)32(29)17-24(33)18-35-27-13-10-20(2)14-21(27)3/h4-14,22,24,33H,15-18H2,1-3H3.
What are the key properties of 4-[1-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one?
4-[1-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-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 4-[1-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 50751730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).