1-[4-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]but-3-en-2-one

C16H14FNO2 — CID 69373148

IUPAC1-[4-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cnccc1-c1ccc(OC)c(F)c1
InChIInChI=1S/C16H14FNO2/c1-3-13(19)8-12-10-18-7-6-14(12)11-4-5-16(20-2)15(17)9-11/h3-7,9-10H,1,8H2,2H3
InChIKeyCXWSKBPSVJBTFQ-UHFFFAOYSA-N
MW271.29 g/mol
LogP3.19
Rot. Bonds5

About 1-[4-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]but-3-en-2-one

1-[4-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]but-3-en-2-one (PubChem CID 69373148) has the molecular formula C16H14FNO2 and a molecular weight of 271.29 g/mol. Its IUPAC name is 1-[4-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[4-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]but-3-en-2-one
PubChem CID69373148
Molecular FormulaC16H14FNO2
Molecular Weight271.29 g/mol
Exact Mass271.10
IUPAC Name1-[4-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cnccc1-c1ccc(OC)c(F)c1
InChIInChI=1S/C16H14FNO2/c1-3-13(19)8-12-10-18-7-6-14(12)11-4-5-16(20-2)15(17)9-11/h3-7,9-10H,1,8H2,2H3
InChIKeyCXWSKBPSVJBTFQ-UHFFFAOYSA-N
XLogP3.19
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[4-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]but-3-en-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 1-[4-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]but-3-en-2-one?
The IUPAC name of 1-[4-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]but-3-en-2-one (CID 69373148) is 1-[4-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]but-3-en-2-one.
What is the SMILES notation for 1-[4-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]but-3-en-2-one?
The canonical SMILES for 1-[4-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]but-3-en-2-one is C=CC(=O)Cc1cnccc1-c1ccc(OC)c(F)c1.
What is the InChIKey of 1-[4-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]but-3-en-2-one?
The InChIKey is CXWSKBPSVJBTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO2/c1-3-13(19)8-12-10-18-7-6-14(12)11-4-5-16(20-2)15(17)9-11/h3-7,9-10H,1,8H2,2H3.
What are the key properties of 1-[4-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]but-3-en-2-one?
1-[4-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]but-3-en-2-one has a molecular weight of 271.29 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]but-3-en-2-one is sourced from PubChem (CID 69373148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).