5-O-ethyl 3-O-methyl 2,4-bis(4-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylate

C22H17F2NO5 — CID 22005173

IUPAC5-O-ethyl 3-O-methyl 2,4-bis(4-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)c(C(=O)OC)c(-c2ccc(F)cc2)[nH]c1=O
InChIInChI=1S/C22H17F2NO5/c1-3-30-22(28)18-16(12-4-8-14(23)9-5-12)17(21(27)29-2)19(25-20(18)26)13-6-10-15(24)11-7-13/h4-11H,3H2,1-2H3,(H,25,26)
InChIKeyGJOBHCSETBVYQM-UHFFFAOYSA-N
MW413.38 g/mol
LogP3.95
Rot. Bonds5

About 5-O-ethyl 3-O-methyl 2,4-bis(4-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylate

5-O-ethyl 3-O-methyl 2,4-bis(4-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylate (PubChem CID 22005173) has the molecular formula C22H17F2NO5 and a molecular weight of 413.38 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl 2,4-bis(4-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 3-O-methyl 2,4-bis(4-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylate
PubChem CID22005173
Molecular FormulaC22H17F2NO5
Molecular Weight413.38 g/mol
Exact Mass413.11
IUPAC Name5-O-ethyl 3-O-methyl 2,4-bis(4-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)c(C(=O)OC)c(-c2ccc(F)cc2)[nH]c1=O
InChIInChI=1S/C22H17F2NO5/c1-3-30-22(28)18-16(12-4-8-14(23)9-5-12)17(21(27)29-2)19(25-20(18)26)13-6-10-15(24)11-7-13/h4-11H,3H2,1-2H3,(H,25,26)
InChIKeyGJOBHCSETBVYQM-UHFFFAOYSA-N
XLogP3.95
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-benzyl-6-oxo-2-phenyl-1H-pyridine-3-carboxylate
CID 70684577
Ethyl 4,6-diphenyl-2-propyl-1,4-dihydropyridine-3-carboxylate
CID 90656509
Ethyl 4-(2-fluorophenyl)-1-methyl-2-oxo-6-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2830428
methyl (Z)-3-(benzylamino)-2-[(4-fluorophenyl)-(methoxycarbonylamino)methyl]but-2-enoate
CID 16758994
methyl 3-(benzylamino)-2-[(S)-(3-fluorophenyl)-(methoxycarbonylamino)methyl]but-2-enoate
CID 49858694
2-Phenylethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2855231
ethyl 5-[(4-methylphenyl)methyl]-6-oxo-2-phenyl-1H-pyridine-3-carboxylate
CID 70684583
Ethyl 2-methyl-4,6-diphenyl-1,4-dihydropyridine-3-carboxylate
CID 90656507
Ethyl 2-ethyl-4,6-diphenyl-1,4-dihydropyridine-3-carboxylate
CID 90656508
methyl 3-(benzylamino)-2-[(S)-(3-fluorophenyl)-(prop-2-enoxycarbonylamino)methyl]but-2-enoate
CID 49858451
Ethyl 4-(2-fluorophenyl)-2-oxo-6-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3903153
methyl (Z)-3-(benzylamino)-2-[(S)-(3-fluorophenyl)-(prop-2-enoxycarbonylamino)methyl]but-2-enoate
CID 24750339

Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-methyl 2,4-bis(4-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 3-O-methyl 2,4-bis(4-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylate (CID 22005173) is 5-O-ethyl 3-O-methyl 2,4-bis(4-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 3-O-methyl 2,4-bis(4-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 3-O-methyl 2,4-bis(4-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylate is CCOC(=O)c1c(-c2ccc(F)cc2)c(C(=O)OC)c(-c2ccc(F)cc2)[nH]c1=O.
What is the InChIKey of 5-O-ethyl 3-O-methyl 2,4-bis(4-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylate?
The InChIKey is GJOBHCSETBVYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2NO5/c1-3-30-22(28)18-16(12-4-8-14(23)9-5-12)17(21(27)29-2)19(25-20(18)26)13-6-10-15(24)11-7-13/h4-11H,3H2,1-2H3,(H,25,26).
What are the key properties of 5-O-ethyl 3-O-methyl 2,4-bis(4-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylate?
5-O-ethyl 3-O-methyl 2,4-bis(4-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylate has a molecular weight of 413.38 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 3-O-methyl 2,4-bis(4-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 22005173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).