ethyl 1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylate

C15H13F2NO3 — CID 59362342

IUPACethyl 1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylate
SMILESCCOC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C15H13F2NO3/c1-2-21-15(20)11-4-3-7-18(14(11)19)9-10-5-6-12(16)13(17)8-10/h3-8H,2,9H2,1H3
InChIKeyTVOXKYPIKZCEFU-UHFFFAOYSA-N
MW293.27 g/mol
LogP2.35
Rot. Bonds4

About ethyl 1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylate

ethyl 1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylate (PubChem CID 59362342) has the molecular formula C15H13F2NO3 and a molecular weight of 293.27 g/mol. Its IUPAC name is ethyl 1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylate
PubChem CID59362342
Molecular FormulaC15H13F2NO3
Molecular Weight293.27 g/mol
Exact Mass293.09
IUPAC Nameethyl 1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylate
SMILESCCOC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C15H13F2NO3/c1-2-21-15(20)11-4-3-7-18(14(11)19)9-10-5-6-12(16)13(17)8-10/h3-8H,2,9H2,1H3
InChIKeyTVOXKYPIKZCEFU-UHFFFAOYSA-N
XLogP2.35
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylate?
The IUPAC name of ethyl 1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylate (CID 59362342) is ethyl 1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylate?
The canonical SMILES for ethyl 1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylate is CCOC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O.
What is the InChIKey of ethyl 1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylate?
The InChIKey is TVOXKYPIKZCEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO3/c1-2-21-15(20)11-4-3-7-18(14(11)19)9-10-5-6-12(16)13(17)8-10/h3-8H,2,9H2,1H3.
What are the key properties of ethyl 1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylate?
ethyl 1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylate has a molecular weight of 293.27 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylate is sourced from PubChem (CID 59362342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).