3-(2,5-difluorophenyl)-1-hexa-2,4-dien-3-ylpyrrolidin-2-one

C16H17F2NO — CID 123521519

IUPAC3-(2,5-difluorophenyl)-1-hexa-2,4-dien-3-ylpyrrolidin-2-one
SMILESCC=CC(=CC)N1CCC(c2cc(F)ccc2F)C1=O
InChIInChI=1S/C16H17F2NO/c1-3-5-12(4-2)19-9-8-13(16(19)20)14-10-11(17)6-7-15(14)18/h3-7,10,13H,8-9H2,1-2H3
InChIKeyRWKWOTLSRCXKBL-UHFFFAOYSA-N
MW277.31 g/mol
LogP3.76
Rot. Bonds3

About 3-(2,5-difluorophenyl)-1-hexa-2,4-dien-3-ylpyrrolidin-2-one

3-(2,5-difluorophenyl)-1-hexa-2,4-dien-3-ylpyrrolidin-2-one (PubChem CID 123521519) has the molecular formula C16H17F2NO and a molecular weight of 277.31 g/mol. Its IUPAC name is 3-(2,5-difluorophenyl)-1-hexa-2,4-dien-3-ylpyrrolidin-2-one.

Molecular Properties

Compound Name3-(2,5-difluorophenyl)-1-hexa-2,4-dien-3-ylpyrrolidin-2-one
PubChem CID123521519
Molecular FormulaC16H17F2NO
Molecular Weight277.31 g/mol
Exact Mass277.13
IUPAC Name3-(2,5-difluorophenyl)-1-hexa-2,4-dien-3-ylpyrrolidin-2-one
SMILESCC=CC(=CC)N1CCC(c2cc(F)ccc2F)C1=O
InChIInChI=1S/C16H17F2NO/c1-3-5-12(4-2)19-9-8-13(16(19)20)14-10-11(17)6-7-15(14)18/h3-7,10,13H,8-9H2,1-2H3
InChIKeyRWKWOTLSRCXKBL-UHFFFAOYSA-N
XLogP3.76
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(2,5-difluorophenyl)-1-hexa-2,4-dien-3-ylpyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Phensuximide
CID 6839
1,5-Dimethyl-3,3-diphenylpyrrolidin-2-one
CID 207584
3-Benzyl-1-cyclohexylpyrrolidin-2-one
CID 11673314
2-Phenyl-1-(3-phenylpyrrolidin-1-yl)ethanone
CID 4388725
2-(3-Methylphenyl)-1-pyrrolidin-1-ylethanone
CID 6465185
Spiro-carboxamide scaffold, 7
CID 44143293
Spiro-carboxamide scaffold, 12
CID 44143298
(2S,3S)-3-(4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895801
2-(4-fluorophenyl)-N,N-dipropylacetamide
CID 1121963
2-phenyl-N,N-di(propan-2-yl)butanamide
CID 3747942
N-ethyl-3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-N-methylcyclobutane-1-carboxamide
CID 16119587
2-(2,6-Difluorophenyl)-1-(3-phenylpyrrolidin-1-yl)ethanone
CID 119099081

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-difluorophenyl)-1-hexa-2,4-dien-3-ylpyrrolidin-2-one?
The IUPAC name of 3-(2,5-difluorophenyl)-1-hexa-2,4-dien-3-ylpyrrolidin-2-one (CID 123521519) is 3-(2,5-difluorophenyl)-1-hexa-2,4-dien-3-ylpyrrolidin-2-one.
What is the SMILES notation for 3-(2,5-difluorophenyl)-1-hexa-2,4-dien-3-ylpyrrolidin-2-one?
The canonical SMILES for 3-(2,5-difluorophenyl)-1-hexa-2,4-dien-3-ylpyrrolidin-2-one is CC=CC(=CC)N1CCC(c2cc(F)ccc2F)C1=O.
What is the InChIKey of 3-(2,5-difluorophenyl)-1-hexa-2,4-dien-3-ylpyrrolidin-2-one?
The InChIKey is RWKWOTLSRCXKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2NO/c1-3-5-12(4-2)19-9-8-13(16(19)20)14-10-11(17)6-7-15(14)18/h3-7,10,13H,8-9H2,1-2H3.
What are the key properties of 3-(2,5-difluorophenyl)-1-hexa-2,4-dien-3-ylpyrrolidin-2-one?
3-(2,5-difluorophenyl)-1-hexa-2,4-dien-3-ylpyrrolidin-2-one has a molecular weight of 277.31 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluorophenyl)-1-hexa-2,4-dien-3-ylpyrrolidin-2-one is sourced from PubChem (CID 123521519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).