4-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one

C29H30FN3O2 — CID 19242521

IUPAC4-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one
SMILESCC(C)(C)c1ccc(OCCn2c(C3CC(=O)N(c4cccc(F)c4)C3)nc3ccccc32)cc1
InChIInChI=1S/C29H30FN3O2/c1-29(2,3)21-11-13-24(14-12-21)35-16-15-32-26-10-5-4-9-25(26)31-28(32)20-17-27(34)33(19-20)23-8-6-7-22(30)18-23/h4-14,18,20H,15-17,19H2,1-3H3
InChIKeyWBUHNSZQHAXDJG-UHFFFAOYSA-N
MW471.58 g/mol
LogP6.07
Rot. Bonds6

About 4-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one

4-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one (PubChem CID 19242521) has the molecular formula C29H30FN3O2 and a molecular weight of 471.58 g/mol. Its IUPAC name is 4-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one
PubChem CID19242521
Molecular FormulaC29H30FN3O2
Molecular Weight471.58 g/mol
Exact Mass471.23
IUPAC Name4-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one
SMILESCC(C)(C)c1ccc(OCCn2c(C3CC(=O)N(c4cccc(F)c4)C3)nc3ccccc32)cc1
InChIInChI=1S/C29H30FN3O2/c1-29(2,3)21-11-13-24(14-12-21)35-16-15-32-26-10-5-4-9-25(26)31-28(32)20-17-27(34)33(19-20)23-8-6-7-22(30)18-23/h4-14,18,20H,15-17,19H2,1-3H3
InChIKeyWBUHNSZQHAXDJG-UHFFFAOYSA-N
XLogP6.07
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.58
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-fluorophenyl)-4-[1-[2-(4-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 19242518
4-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
CID 17002601
4-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]-1-methylpyrrolidin-2-one
CID 17002287
(4S)-4-[1-(2-phenoxyethyl)benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 40812640
4-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one
CID 17005221
4-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one
CID 19242500
(4R)-4-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
CID 40725103
(4R)-1-(3-chlorophenyl)-4-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40813563
(4R)-1-(3-chlorophenyl)-4-[1-(2-phenoxyethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 40813543
(4S)-4-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 7011289
(4R)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 35179890
4-[1-[2-(2-tert-butylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 18889135

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one?
The IUPAC name of 4-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one (CID 19242521) is 4-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one?
The canonical SMILES for 4-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one is CC(C)(C)c1ccc(OCCn2c(C3CC(=O)N(c4cccc(F)c4)C3)nc3ccccc32)cc1.
What is the InChIKey of 4-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one?
The InChIKey is WBUHNSZQHAXDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O2/c1-29(2,3)21-11-13-24(14-12-21)35-16-15-32-26-10-5-4-9-25(26)31-28(32)20-17-27(34)33(19-20)23-8-6-7-22(30)18-23/h4-14,18,20H,15-17,19H2,1-3H3.
What are the key properties of 4-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one?
4-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one has a molecular weight of 471.58 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 19242521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).