propan-2-yl 1-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-oxopyridine-4-carboxylate

C17H15F2NO4 — CID 86790951

IUPACpropan-2-yl 1-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-oxopyridine-4-carboxylate
SMILESCC(C)OC(=O)c1ccn(CC(=O)c2ccc(F)c(F)c2)c(=O)c1
InChIInChI=1S/C17H15F2NO4/c1-10(2)24-17(23)12-5-6-20(16(22)8-12)9-15(21)11-3-4-13(18)14(19)7-11/h3-8,10H,9H2,1-2H3
InChIKeyNHHIGMRSZBOMRE-UHFFFAOYSA-N
MW335.31 g/mol
LogP2.57
Rot. Bonds5

About propan-2-yl 1-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-oxopyridine-4-carboxylate

propan-2-yl 1-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-oxopyridine-4-carboxylate (PubChem CID 86790951) has the molecular formula C17H15F2NO4 and a molecular weight of 335.31 g/mol. Its IUPAC name is propan-2-yl 1-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-oxopyridine-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-oxopyridine-4-carboxylate
PubChem CID86790951
Molecular FormulaC17H15F2NO4
Molecular Weight335.31 g/mol
Exact Mass335.10
IUPAC Namepropan-2-yl 1-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-oxopyridine-4-carboxylate
SMILESCC(C)OC(=O)c1ccn(CC(=O)c2ccc(F)c(F)c2)c(=O)c1
InChIInChI=1S/C17H15F2NO4/c1-10(2)24-17(23)12-5-6-20(16(22)8-12)9-15(21)11-3-4-13(18)14(19)7-11/h3-8,10H,9H2,1-2H3
InChIKeyNHHIGMRSZBOMRE-UHFFFAOYSA-N
XLogP2.57
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-oxopyridine-4-carboxylate?
The IUPAC name of propan-2-yl 1-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-oxopyridine-4-carboxylate (CID 86790951) is propan-2-yl 1-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-oxopyridine-4-carboxylate.
What is the SMILES notation for propan-2-yl 1-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-oxopyridine-4-carboxylate?
The canonical SMILES for propan-2-yl 1-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-oxopyridine-4-carboxylate is CC(C)OC(=O)c1ccn(CC(=O)c2ccc(F)c(F)c2)c(=O)c1.
What is the InChIKey of propan-2-yl 1-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-oxopyridine-4-carboxylate?
The InChIKey is NHHIGMRSZBOMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2NO4/c1-10(2)24-17(23)12-5-6-20(16(22)8-12)9-15(21)11-3-4-13(18)14(19)7-11/h3-8,10H,9H2,1-2H3.
What are the key properties of propan-2-yl 1-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-oxopyridine-4-carboxylate?
propan-2-yl 1-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-oxopyridine-4-carboxylate has a molecular weight of 335.31 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-oxopyridine-4-carboxylate is sourced from PubChem (CID 86790951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).