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

C22H21FN2O5 — CID 42854412

IUPACethyl 1-[(2-fluorophenyl)methyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccccc2F)C(=O)CC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H21FN2O5/c1-3-30-22(27)21-14(2)24(13-16-7-4-5-10-19(16)23)20(26)12-18(21)15-8-6-9-17(11-15)25(28)29/h4-11,18H,3,12-13H2,1-2H3
InChIKeyRISAFXANBQQMET-UHFFFAOYSA-N
MW412.42 g/mol
LogP4.09
Rot. Bonds6

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

ethyl 1-[(2-fluorophenyl)methyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate (PubChem CID 42854412) has the molecular formula C22H21FN2O5 and a molecular weight of 412.42 g/mol. Its IUPAC name is ethyl 1-[(2-fluorophenyl)methyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-fluorophenyl)methyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
PubChem CID42854412
Molecular FormulaC22H21FN2O5
Molecular Weight412.42 g/mol
Exact Mass412.14
IUPAC Nameethyl 1-[(2-fluorophenyl)methyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccccc2F)C(=O)CC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H21FN2O5/c1-3-30-22(27)21-14(2)24(13-16-7-4-5-10-19(16)23)20(26)12-18(21)15-8-6-9-17(11-15)25(28)29/h4-11,18H,3,12-13H2,1-2H3
InChIKeyRISAFXANBQQMET-UHFFFAOYSA-N
XLogP4.09
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
ethyl (4S)-1-[(5-methoxycarbonylfuran-2-yl)methyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 93331639
2-methylpropyl 1-[(3-fluorophenyl)methyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854877
propan-2-yl 4-(3-fluorophenyl)-1-[(2-fluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854819
ethyl 1-ethyl-4-(3-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854462
ethyl 1-[(2,3-difluorophenyl)methyl]-6-methyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydropyridine-5-carboxylate
CID 42854057
ethyl 3-benzyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3095890
ethyl (6S)-3-ethyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 7035376
ethyl 1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydropyridine-5-carboxylate
CID 42854459
ethyl 4-(3-chlorophenyl)-6-methyl-1-[[3-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 4694624
ethyl 4-methyl-6-(3-nitrophenyl)-2-oxo-3-(2-phenylethyl)-1,6-dihydropyrimidine-5-carboxylate
CID 66572175

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-fluorophenyl)methyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of ethyl 1-[(2-fluorophenyl)methyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate (CID 42854412) is ethyl 1-[(2-fluorophenyl)methyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-[(2-fluorophenyl)methyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for ethyl 1-[(2-fluorophenyl)methyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate is CCOC(=O)C1=C(C)N(Cc2ccccc2F)C(=O)CC1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 1-[(2-fluorophenyl)methyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?
The InChIKey is RISAFXANBQQMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O5/c1-3-30-22(27)21-14(2)24(13-16-7-4-5-10-19(16)23)20(26)12-18(21)15-8-6-9-17(11-15)25(28)29/h4-11,18H,3,12-13H2,1-2H3.
What are the key properties of ethyl 1-[(2-fluorophenyl)methyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?
ethyl 1-[(2-fluorophenyl)methyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate has a molecular weight of 412.42 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-fluorophenyl)methyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 42854412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).