3-(3,5-difluorophenyl)-1-(3-fluorohepta-1,3,5-trien-4-yl)pyrrolidin-2-one

C17H16F3NO — CID 123738879

IUPAC3-(3,5-difluorophenyl)-1-(3-fluorohepta-1,3,5-trien-4-yl)pyrrolidin-2-one
SMILESC=CC(F)=C(C=CC)N1CCC(c2cc(F)cc(F)c2)C1=O
InChIInChI=1S/C17H16F3NO/c1-3-5-16(15(20)4-2)21-7-6-14(17(21)22)11-8-12(18)10-13(19)9-11/h3-5,8-10,14H,2,6-7H2,1H3
InChIKeyONJIRJBHYDBHJN-UHFFFAOYSA-N
MW307.32 g/mol
LogP4.22
Rot. Bonds4

About 3-(3,5-difluorophenyl)-1-(3-fluorohepta-1,3,5-trien-4-yl)pyrrolidin-2-one

3-(3,5-difluorophenyl)-1-(3-fluorohepta-1,3,5-trien-4-yl)pyrrolidin-2-one (PubChem CID 123738879) has the molecular formula C17H16F3NO and a molecular weight of 307.32 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-1-(3-fluorohepta-1,3,5-trien-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)-1-(3-fluorohepta-1,3,5-trien-4-yl)pyrrolidin-2-one
PubChem CID123738879
Molecular FormulaC17H16F3NO
Molecular Weight307.32 g/mol
Exact Mass307.12
IUPAC Name3-(3,5-difluorophenyl)-1-(3-fluorohepta-1,3,5-trien-4-yl)pyrrolidin-2-one
SMILESC=CC(F)=C(C=CC)N1CCC(c2cc(F)cc(F)c2)C1=O
InChIInChI=1S/C17H16F3NO/c1-3-5-16(15(20)4-2)21-7-6-14(17(21)22)11-8-12(18)10-13(19)9-11/h3-5,8-10,14H,2,6-7H2,1H3
InChIKeyONJIRJBHYDBHJN-UHFFFAOYSA-N
XLogP4.22
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(3,5-difluorophenyl)-1-(3-fluorohepta-1,3,5-trien-4-yl)pyrrolidin-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

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-1-(3-fluorohepta-1,3,5-trien-4-yl)pyrrolidin-2-one?
The IUPAC name of 3-(3,5-difluorophenyl)-1-(3-fluorohepta-1,3,5-trien-4-yl)pyrrolidin-2-one (CID 123738879) is 3-(3,5-difluorophenyl)-1-(3-fluorohepta-1,3,5-trien-4-yl)pyrrolidin-2-one.
What is the SMILES notation for 3-(3,5-difluorophenyl)-1-(3-fluorohepta-1,3,5-trien-4-yl)pyrrolidin-2-one?
The canonical SMILES for 3-(3,5-difluorophenyl)-1-(3-fluorohepta-1,3,5-trien-4-yl)pyrrolidin-2-one is C=CC(F)=C(C=CC)N1CCC(c2cc(F)cc(F)c2)C1=O.
What is the InChIKey of 3-(3,5-difluorophenyl)-1-(3-fluorohepta-1,3,5-trien-4-yl)pyrrolidin-2-one?
The InChIKey is ONJIRJBHYDBHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO/c1-3-5-16(15(20)4-2)21-7-6-14(17(21)22)11-8-12(18)10-13(19)9-11/h3-5,8-10,14H,2,6-7H2,1H3.
What are the key properties of 3-(3,5-difluorophenyl)-1-(3-fluorohepta-1,3,5-trien-4-yl)pyrrolidin-2-one?
3-(3,5-difluorophenyl)-1-(3-fluorohepta-1,3,5-trien-4-yl)pyrrolidin-2-one has a molecular weight of 307.32 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenyl)-1-(3-fluorohepta-1,3,5-trien-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 123738879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).