4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one

C28H28FN3O2 — CID 17003459

IUPAC4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one
SMILESCCc1ccc(OCCCn2c(C3CC(=O)N(c4ccccc4F)C3)nc3ccccc32)cc1
InChIInChI=1S/C28H28FN3O2/c1-2-20-12-14-22(15-13-20)34-17-7-16-31-26-11-6-4-9-24(26)30-28(31)21-18-27(33)32(19-21)25-10-5-3-8-23(25)29/h3-6,8-15,21H,2,7,16-19H2,1H3
InChIKeyFRNGRNONGPEYBY-UHFFFAOYSA-N
MW457.55 g/mol
LogP5.73
Rot. Bonds8

About 4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one

4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one (PubChem CID 17003459) has the molecular formula C28H28FN3O2 and a molecular weight of 457.55 g/mol. Its IUPAC name is 4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one
PubChem CID17003459
Molecular FormulaC28H28FN3O2
Molecular Weight457.55 g/mol
Exact Mass457.22
IUPAC Name4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one
SMILESCCc1ccc(OCCCn2c(C3CC(=O)N(c4ccccc4F)C3)nc3ccccc32)cc1
InChIInChI=1S/C28H28FN3O2/c1-2-20-12-14-22(15-13-20)34-17-7-16-31-26-11-6-4-9-24(26)30-28(31)21-18-27(33)32(19-21)25-10-5-3-8-23(25)29/h3-6,8-15,21H,2,7,16-19H2,1H3
InChIKeyFRNGRNONGPEYBY-UHFFFAOYSA-N
XLogP5.73
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 17002680
(4S)-4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 39115911
1-(2-fluorophenyl)-4-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17003512
1-(4-ethoxyphenyl)-4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 18878739
1-(2-ethylphenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one;hydrochloride
CID 16957201
(4S)-4-[1-[(2R)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one
CID 27407434
4-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one
CID 18889386
4-(1-dodecylbenzimidazol-2-yl)-1-(2-fluorophenyl)pyrrolidin-2-one
CID 17003416
1-(3-bromophenyl)-4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 19242712
(4S)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 40813831
1-(2-fluorophenyl)-4-[1-(3-phenylpropyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 4754134
(4S)-1-(5-chloro-2-methoxyphenyl)-4-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 35177303

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one?
The IUPAC name of 4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one (CID 17003459) is 4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one?
The canonical SMILES for 4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one is CCc1ccc(OCCCn2c(C3CC(=O)N(c4ccccc4F)C3)nc3ccccc32)cc1.
What is the InChIKey of 4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one?
The InChIKey is FRNGRNONGPEYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O2/c1-2-20-12-14-22(15-13-20)34-17-7-16-31-26-11-6-4-9-24(26)30-28(31)21-18-27(33)32(19-21)25-10-5-3-8-23(25)29/h3-6,8-15,21H,2,7,16-19H2,1H3.
What are the key properties of 4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one?
4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one has a molecular weight of 457.55 g/mol, XLogP of 5.73, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 17003459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).