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

C28H28FN3O3 — CID 43841589

IUPAC4-[1-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one
SMILESCc1ccc(OCC(O)Cn2c(C3CC(=O)N(c4cccc(F)c4)C3)nc3ccccc32)c(C)c1
InChIInChI=1S/C28H28FN3O3/c1-18-10-11-26(19(2)12-18)35-17-23(33)16-32-25-9-4-3-8-24(25)30-28(32)20-13-27(34)31(15-20)22-7-5-6-21(29)14-22/h3-12,14,20,23,33H,13,15-17H2,1-2H3
InChIKeyJSRJIDOIIGDZBO-UHFFFAOYSA-N
MW473.55 g/mol
LogP4.75
Rot. Bonds7

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

4-[1-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one (PubChem CID 43841589) has the molecular formula C28H28FN3O3 and a molecular weight of 473.55 g/mol. Its IUPAC name is 4-[1-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[1-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one
PubChem CID43841589
Molecular FormulaC28H28FN3O3
Molecular Weight473.55 g/mol
Exact Mass473.21
IUPAC Name4-[1-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one
SMILESCc1ccc(OCC(O)Cn2c(C3CC(=O)N(c4cccc(F)c4)C3)nc3ccccc32)c(C)c1
InChIInChI=1S/C28H28FN3O3/c1-18-10-11-26(19(2)12-18)35-17-23(33)16-32-25-9-4-3-8-24(25)30-28(32)20-13-27(34)31(15-20)22-7-5-6-21(29)14-22/h3-12,14,20,23,33H,13,15-17H2,1-2H3
InChIKeyJSRJIDOIIGDZBO-UHFFFAOYSA-N
XLogP4.75
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.75
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
4-[1-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 50751730
(4R)-1-(3-fluorophenyl)-4-[1-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 27408113
(4R)-4-[1-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
CID 92902148
(4S)-4-[1-[(2R)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one
CID 27407797
(4R)-4-[1-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 92902196
(4S)-1-(3-fluorophenyl)-4-[1-[(2R)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 39116016
(4R)-4-[1-[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 92902193
(4R)-4-[1-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 27407351
(4S)-4-[1-[(2R)-3-(2,3-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
CID 92902139
(4S)-4-[1-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 92902247
(4R)-4-[1-[(2R)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one
CID 97263273

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one?
The IUPAC name of 4-[1-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one (CID 43841589) is 4-[1-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[1-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one?
The canonical SMILES for 4-[1-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one is Cc1ccc(OCC(O)Cn2c(C3CC(=O)N(c4cccc(F)c4)C3)nc3ccccc32)c(C)c1.
What is the InChIKey of 4-[1-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one?
The InChIKey is JSRJIDOIIGDZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O3/c1-18-10-11-26(19(2)12-18)35-17-23(33)16-32-25-9-4-3-8-24(25)30-28(32)20-13-27(34)31(15-20)22-7-5-6-21(29)14-22/h3-12,14,20,23,33H,13,15-17H2,1-2H3.
What are the key properties of 4-[1-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one?
4-[1-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one has a molecular weight of 473.55 g/mol, XLogP of 4.75, 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-(3-fluorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 43841589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).