[3-[4-(2-fluorophenyl)phenyl]-2-oxobutyl] pyridine-4-carboxylate

C22H18FNO3 — CID 3043395

IUPAC[3-[4-(2-fluorophenyl)phenyl]-2-oxobutyl] pyridine-4-carboxylate
SMILESCC(C(=O)COC(=O)c1ccncc1)c1ccc(-c2ccccc2F)cc1
InChIInChI=1S/C22H18FNO3/c1-15(21(25)14-27-22(26)18-10-12-24-13-11-18)16-6-8-17(9-7-16)19-4-2-3-5-20(19)23/h2-13,15H,14H2,1H3
InChIKeyRBFXNZUJUUVKET-UHFFFAOYSA-N
MW363.39 g/mol
LogP4.42
Rot. Bonds6

About [3-[4-(2-fluorophenyl)phenyl]-2-oxobutyl] pyridine-4-carboxylate

[3-[4-(2-fluorophenyl)phenyl]-2-oxobutyl] pyridine-4-carboxylate (PubChem CID 3043395) has the molecular formula C22H18FNO3 and a molecular weight of 363.39 g/mol. Its IUPAC name is [3-[4-(2-fluorophenyl)phenyl]-2-oxobutyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[3-[4-(2-fluorophenyl)phenyl]-2-oxobutyl] pyridine-4-carboxylate
PubChem CID3043395
Molecular FormulaC22H18FNO3
Molecular Weight363.39 g/mol
Exact Mass363.13
IUPAC Name[3-[4-(2-fluorophenyl)phenyl]-2-oxobutyl] pyridine-4-carboxylate
SMILESCC(C(=O)COC(=O)c1ccncc1)c1ccc(-c2ccccc2F)cc1
InChIInChI=1S/C22H18FNO3/c1-15(21(25)14-27-22(26)18-10-12-24-13-11-18)16-6-8-17(9-7-16)19-4-2-3-5-20(19)23/h2-13,15H,14H2,1H3
InChIKeyRBFXNZUJUUVKET-UHFFFAOYSA-N
XLogP4.42
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(2-fluorophenyl)phenyl]-2-oxobutyl] pyridine-4-carboxylate?
The IUPAC name of [3-[4-(2-fluorophenyl)phenyl]-2-oxobutyl] pyridine-4-carboxylate (CID 3043395) is [3-[4-(2-fluorophenyl)phenyl]-2-oxobutyl] pyridine-4-carboxylate.
What is the SMILES notation for [3-[4-(2-fluorophenyl)phenyl]-2-oxobutyl] pyridine-4-carboxylate?
The canonical SMILES for [3-[4-(2-fluorophenyl)phenyl]-2-oxobutyl] pyridine-4-carboxylate is CC(C(=O)COC(=O)c1ccncc1)c1ccc(-c2ccccc2F)cc1.
What is the InChIKey of [3-[4-(2-fluorophenyl)phenyl]-2-oxobutyl] pyridine-4-carboxylate?
The InChIKey is RBFXNZUJUUVKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FNO3/c1-15(21(25)14-27-22(26)18-10-12-24-13-11-18)16-6-8-17(9-7-16)19-4-2-3-5-20(19)23/h2-13,15H,14H2,1H3.
What are the key properties of [3-[4-(2-fluorophenyl)phenyl]-2-oxobutyl] pyridine-4-carboxylate?
[3-[4-(2-fluorophenyl)phenyl]-2-oxobutyl] pyridine-4-carboxylate has a molecular weight of 363.39 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(2-fluorophenyl)phenyl]-2-oxobutyl] pyridine-4-carboxylate is sourced from PubChem (CID 3043395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).