ethyl 6-(difluoromethyl)-2-oxo-1-phenylpyridine-3-carboxylate;ethyl 6-(hydroxymethyl)-2-oxo-1-phenylpyridine-3-carboxylate

C30H28F2N2O7 — CID 158887335

IUPACethyl 6-(difluoromethyl)-2-oxo-1-phenylpyridine-3-carboxylate;ethyl 6-(hydroxymethyl)-2-oxo-1-phenylpyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C(F)F)n(-c2ccccc2)c1=O.CCOC(=O)c1ccc(CO)n(-c2ccccc2)c1=O
InChIInChI=1S/C15H13F2NO3.C15H15NO4/c1-2-21-15(20)11-8-9-12(13(16)17)18(14(11)19)10-6-4-3-5-7-10;1-2-20-15(19)13-9-8-12(10-17)16(14(13)18)11-6-4-3-5-7-11/h3-9,13H,2H2,1H3;3-9,17H,2,10H2,1H3
InChIKeyJDUJPOAWJPOCLQ-UHFFFAOYSA-N
MW566.56 g/mol
LogP4.46
Rot. Bonds8

About ethyl 6-(difluoromethyl)-2-oxo-1-phenylpyridine-3-carboxylate;ethyl 6-(hydroxymethyl)-2-oxo-1-phenylpyridine-3-carboxylate

ethyl 6-(difluoromethyl)-2-oxo-1-phenylpyridine-3-carboxylate;ethyl 6-(hydroxymethyl)-2-oxo-1-phenylpyridine-3-carboxylate (PubChem CID 158887335) has the molecular formula C30H28F2N2O7 and a molecular weight of 566.56 g/mol. Its IUPAC name is ethyl 6-(difluoromethyl)-2-oxo-1-phenylpyridine-3-carboxylate;ethyl 6-(hydroxymethyl)-2-oxo-1-phenylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(difluoromethyl)-2-oxo-1-phenylpyridine-3-carboxylate;ethyl 6-(hydroxymethyl)-2-oxo-1-phenylpyridine-3-carboxylate
PubChem CID158887335
Molecular FormulaC30H28F2N2O7
Molecular Weight566.56 g/mol
Exact Mass566.19
IUPAC Nameethyl 6-(difluoromethyl)-2-oxo-1-phenylpyridine-3-carboxylate;ethyl 6-(hydroxymethyl)-2-oxo-1-phenylpyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C(F)F)n(-c2ccccc2)c1=O.CCOC(=O)c1ccc(CO)n(-c2ccccc2)c1=O
InChIInChI=1S/C15H13F2NO3.C15H15NO4/c1-2-21-15(20)11-8-9-12(13(16)17)18(14(11)19)10-6-4-3-5-7-10;1-2-20-15(19)13-9-8-12(10-17)16(14(13)18)11-6-4-3-5-7-11/h3-9,13H,2H2,1H3;3-9,17H,2,10H2,1H3
InChIKeyJDUJPOAWJPOCLQ-UHFFFAOYSA-N
XLogP4.46
TPSA116.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.56
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 6-(difluoromethyl)-2-oxo-1-phenylpyridine-3-carboxylate;ethyl 6-(hydroxymethyl)-2-oxo-1-phenylpyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-oxo-1-phenyl-1,7-naphthyridine-3-carboxylate
CID 122512958
ethyl 2-methyl-3,5-dioxo-4-phenyl-1,2,4-triazine-6-carboxylate
CID 90397805
diethyl 3,4-dihydroxy-1-phenylpyrrole-2,5-dicarboxylate
CID 2801528
ethyl 6-methyl-2-oxo-1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
CID 140810608
ethyl 4-oxoquinolizine-3-carboxylate
CID 4615166
ethyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 12695680
ethyl 4-methyl-2-methylsulfanyl-6-oxo-1-phenylpyrimidine-5-carboxylate
CID 11483531
ethyl 1,5-diphenyl-2-(trifluoromethyl)pyrrole-3-carboxylate
CID 134834275
benzyl 2,4-dioxo-3-phenyl-1,3-oxazine-5-carboxylate
CID 14342201
ethyl 2-methyl-3-phenylimidazole-4-carboxylate
CID 134397442
5-(hydroxymethyl)-1-phenylpyrrole-2-carbaldehyde
CID 142730846
ethyl 6-(2,2-dimethylpropanoyl)-3-oxo-2-phenylpyridazine-4-carboxylate
CID 100786022

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(difluoromethyl)-2-oxo-1-phenylpyridine-3-carboxylate;ethyl 6-(hydroxymethyl)-2-oxo-1-phenylpyridine-3-carboxylate?
The IUPAC name of ethyl 6-(difluoromethyl)-2-oxo-1-phenylpyridine-3-carboxylate;ethyl 6-(hydroxymethyl)-2-oxo-1-phenylpyridine-3-carboxylate (CID 158887335) is ethyl 6-(difluoromethyl)-2-oxo-1-phenylpyridine-3-carboxylate;ethyl 6-(hydroxymethyl)-2-oxo-1-phenylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-(difluoromethyl)-2-oxo-1-phenylpyridine-3-carboxylate;ethyl 6-(hydroxymethyl)-2-oxo-1-phenylpyridine-3-carboxylate?
The canonical SMILES for ethyl 6-(difluoromethyl)-2-oxo-1-phenylpyridine-3-carboxylate;ethyl 6-(hydroxymethyl)-2-oxo-1-phenylpyridine-3-carboxylate is CCOC(=O)c1ccc(C(F)F)n(-c2ccccc2)c1=O.CCOC(=O)c1ccc(CO)n(-c2ccccc2)c1=O.
What is the InChIKey of ethyl 6-(difluoromethyl)-2-oxo-1-phenylpyridine-3-carboxylate;ethyl 6-(hydroxymethyl)-2-oxo-1-phenylpyridine-3-carboxylate?
The InChIKey is JDUJPOAWJPOCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO3.C15H15NO4/c1-2-21-15(20)11-8-9-12(13(16)17)18(14(11)19)10-6-4-3-5-7-10;1-2-20-15(19)13-9-8-12(10-17)16(14(13)18)11-6-4-3-5-7-11/h3-9,13H,2H2,1H3;3-9,17H,2,10H2,1H3.
What are the key properties of ethyl 6-(difluoromethyl)-2-oxo-1-phenylpyridine-3-carboxylate;ethyl 6-(hydroxymethyl)-2-oxo-1-phenylpyridine-3-carboxylate?
ethyl 6-(difluoromethyl)-2-oxo-1-phenylpyridine-3-carboxylate;ethyl 6-(hydroxymethyl)-2-oxo-1-phenylpyridine-3-carboxylate has a molecular weight of 566.56 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(difluoromethyl)-2-oxo-1-phenylpyridine-3-carboxylate;ethyl 6-(hydroxymethyl)-2-oxo-1-phenylpyridine-3-carboxylate is sourced from PubChem (CID 158887335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).