ethyl 4-(3-chlorophenyl)-1-[(2,4-difluorophenyl)methyl]-6-ethyl-2-oxo-3,4-dihydropyridine-5-carboxylate

C23H22ClF2NO3 — CID 42854511

IUPACethyl 4-(3-chlorophenyl)-1-[(2,4-difluorophenyl)methyl]-6-ethyl-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(CC)N(Cc2ccc(F)cc2F)C(=O)CC1c1cccc(Cl)c1
InChIInChI=1S/C23H22ClF2NO3/c1-3-20-22(23(29)30-4-2)18(14-6-5-7-16(24)10-14)12-21(28)27(20)13-15-8-9-17(25)11-19(15)26/h5-11,18H,3-4,12-13H2,1-2H3
InChIKeyKYHCHWLBPIQEBU-UHFFFAOYSA-N
MW433.88 g/mol
LogP5.36
Rot. Bonds6

About ethyl 4-(3-chlorophenyl)-1-[(2,4-difluorophenyl)methyl]-6-ethyl-2-oxo-3,4-dihydropyridine-5-carboxylate

ethyl 4-(3-chlorophenyl)-1-[(2,4-difluorophenyl)methyl]-6-ethyl-2-oxo-3,4-dihydropyridine-5-carboxylate (PubChem CID 42854511) has the molecular formula C23H22ClF2NO3 and a molecular weight of 433.88 g/mol. Its IUPAC name is ethyl 4-(3-chlorophenyl)-1-[(2,4-difluorophenyl)methyl]-6-ethyl-2-oxo-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-chlorophenyl)-1-[(2,4-difluorophenyl)methyl]-6-ethyl-2-oxo-3,4-dihydropyridine-5-carboxylate
PubChem CID42854511
Molecular FormulaC23H22ClF2NO3
Molecular Weight433.88 g/mol
Exact Mass433.13
IUPAC Nameethyl 4-(3-chlorophenyl)-1-[(2,4-difluorophenyl)methyl]-6-ethyl-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(CC)N(Cc2ccc(F)cc2F)C(=O)CC1c1cccc(Cl)c1
InChIInChI=1S/C23H22ClF2NO3/c1-3-20-22(23(29)30-4-2)18(14-6-5-7-16(24)10-14)12-21(28)27(20)13-15-8-9-17(25)11-19(15)26/h5-11,18H,3-4,12-13H2,1-2H3
InChIKeyKYHCHWLBPIQEBU-UHFFFAOYSA-N
XLogP5.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.88
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 4-(3-chlorophenyl)-1-[(2,4-difluorophenyl)methyl]-6-ethyl-2-oxo-3,4-dihydropyridine-5-carboxylate with MolForge

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Related Compounds

methyl 4-(3-chlorophenyl)-1-[(2,4-difluorophenyl)methyl]-6-ethyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854520
ethyl 4-(3-chlorophenyl)-6-ethyl-1-[(3-methylphenyl)methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 46049343
ethyl 1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydropyridine-5-carboxylate
CID 42854459
ethyl 1-ethyl-4-(3-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854462
2-methylpropyl (4S)-1-[(2,4-difluorophenyl)methyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 93332198
ethyl 1-[(2,3-difluorophenyl)methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854070
prop-2-enyl 4-(3-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854679
ethyl 1-[(2-fluorophenyl)methyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854412
benzyl 4-(2-chlorophenyl)-1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854547
ethyl 4-(3-chlorophenyl)-1-[2-(2-methoxyethylamino)-2-oxoethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42761501
ethyl 4-(3-chlorophenyl)-1-[[4-(2-methoxyethylcarbamoyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42761227
2-methylpropyl 1-[(2,4-difluorophenyl)methyl]-4-(3,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854888

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-chlorophenyl)-1-[(2,4-difluorophenyl)methyl]-6-ethyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of ethyl 4-(3-chlorophenyl)-1-[(2,4-difluorophenyl)methyl]-6-ethyl-2-oxo-3,4-dihydropyridine-5-carboxylate (CID 42854511) is ethyl 4-(3-chlorophenyl)-1-[(2,4-difluorophenyl)methyl]-6-ethyl-2-oxo-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-(3-chlorophenyl)-1-[(2,4-difluorophenyl)methyl]-6-ethyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for ethyl 4-(3-chlorophenyl)-1-[(2,4-difluorophenyl)methyl]-6-ethyl-2-oxo-3,4-dihydropyridine-5-carboxylate is CCOC(=O)C1=C(CC)N(Cc2ccc(F)cc2F)C(=O)CC1c1cccc(Cl)c1.
What is the InChIKey of ethyl 4-(3-chlorophenyl)-1-[(2,4-difluorophenyl)methyl]-6-ethyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The InChIKey is KYHCHWLBPIQEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF2NO3/c1-3-20-22(23(29)30-4-2)18(14-6-5-7-16(24)10-14)12-21(28)27(20)13-15-8-9-17(25)11-19(15)26/h5-11,18H,3-4,12-13H2,1-2H3.
What are the key properties of ethyl 4-(3-chlorophenyl)-1-[(2,4-difluorophenyl)methyl]-6-ethyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
ethyl 4-(3-chlorophenyl)-1-[(2,4-difluorophenyl)methyl]-6-ethyl-2-oxo-3,4-dihydropyridine-5-carboxylate has a molecular weight of 433.88 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-chlorophenyl)-1-[(2,4-difluorophenyl)methyl]-6-ethyl-2-oxo-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 42854511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).