2-(2-fluoro-4-phenylphenyl)propanoyl pyridine-3-carboxylate

C21H16FNO3 — CID 44598466

IUPAC2-(2-fluoro-4-phenylphenyl)propanoyl pyridine-3-carboxylate
SMILESCC(C(=O)OC(=O)c1cccnc1)c1ccc(-c2ccccc2)cc1F
InChIInChI=1S/C21H16FNO3/c1-14(20(24)26-21(25)17-8-5-11-23-13-17)18-10-9-16(12-19(18)22)15-6-3-2-4-7-15/h2-14H,1H3
InChIKeyPPWUXJGUPMLYOR-UHFFFAOYSA-N
MW349.36 g/mol
LogP4.37
Rot. Bonds4

About 2-(2-fluoro-4-phenylphenyl)propanoyl pyridine-3-carboxylate

2-(2-fluoro-4-phenylphenyl)propanoyl pyridine-3-carboxylate (PubChem CID 44598466) has the molecular formula C21H16FNO3 and a molecular weight of 349.36 g/mol. Its IUPAC name is 2-(2-fluoro-4-phenylphenyl)propanoyl pyridine-3-carboxylate.

Molecular Properties

Compound Name2-(2-fluoro-4-phenylphenyl)propanoyl pyridine-3-carboxylate
PubChem CID44598466
Molecular FormulaC21H16FNO3
Molecular Weight349.36 g/mol
Exact Mass349.11
IUPAC Name2-(2-fluoro-4-phenylphenyl)propanoyl pyridine-3-carboxylate
SMILESCC(C(=O)OC(=O)c1cccnc1)c1ccc(-c2ccccc2)cc1F
InChIInChI=1S/C21H16FNO3/c1-14(20(24)26-21(25)17-8-5-11-23-13-17)18-10-9-16(12-19(18)22)15-6-3-2-4-7-15/h2-14H,1H3
InChIKeyPPWUXJGUPMLYOR-UHFFFAOYSA-N
XLogP4.37
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-phenylphenyl)propanoyl pyridine-3-carboxylate?
The IUPAC name of 2-(2-fluoro-4-phenylphenyl)propanoyl pyridine-3-carboxylate (CID 44598466) is 2-(2-fluoro-4-phenylphenyl)propanoyl pyridine-3-carboxylate.
What is the SMILES notation for 2-(2-fluoro-4-phenylphenyl)propanoyl pyridine-3-carboxylate?
The canonical SMILES for 2-(2-fluoro-4-phenylphenyl)propanoyl pyridine-3-carboxylate is CC(C(=O)OC(=O)c1cccnc1)c1ccc(-c2ccccc2)cc1F.
What is the InChIKey of 2-(2-fluoro-4-phenylphenyl)propanoyl pyridine-3-carboxylate?
The InChIKey is PPWUXJGUPMLYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FNO3/c1-14(20(24)26-21(25)17-8-5-11-23-13-17)18-10-9-16(12-19(18)22)15-6-3-2-4-7-15/h2-14H,1H3.
What are the key properties of 2-(2-fluoro-4-phenylphenyl)propanoyl pyridine-3-carboxylate?
2-(2-fluoro-4-phenylphenyl)propanoyl pyridine-3-carboxylate has a molecular weight of 349.36 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-phenylphenyl)propanoyl pyridine-3-carboxylate is sourced from PubChem (CID 44598466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).