diethyl 1-benzyl-4-(2-ethoxy-1-nitro-2-oxoethylidene)-3-fluoropyridine-2,6-dicarboxylate

C22H23FN2O8 — CID 74060232

IUPACdiethyl 1-benzyl-4-(2-ethoxy-1-nitro-2-oxoethylidene)-3-fluoropyridine-2,6-dicarboxylate
SMILESCCOC(=O)C1=CC(=C(C(=O)OCC)[N+](=O)[O-])C(F)=C(C(=O)OCC)N1Cc1ccccc1
InChIInChI=1S/C22H23FN2O8/c1-4-31-20(26)16-12-15(18(25(29)30)21(27)32-5-2)17(23)19(22(28)33-6-3)24(16)13-14-10-8-7-9-11-14/h7-12H,4-6,13H2,1-3H3
InChIKeyUUDUYTLCCHDEBK-UHFFFAOYSA-N
MW462.43 g/mol
LogP2.79
Rot. Bonds9

About diethyl 1-benzyl-4-(2-ethoxy-1-nitro-2-oxoethylidene)-3-fluoropyridine-2,6-dicarboxylate

diethyl 1-benzyl-4-(2-ethoxy-1-nitro-2-oxoethylidene)-3-fluoropyridine-2,6-dicarboxylate (PubChem CID 74060232) has the molecular formula C22H23FN2O8 and a molecular weight of 462.43 g/mol. Its IUPAC name is diethyl 1-benzyl-4-(2-ethoxy-1-nitro-2-oxoethylidene)-3-fluoropyridine-2,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-benzyl-4-(2-ethoxy-1-nitro-2-oxoethylidene)-3-fluoropyridine-2,6-dicarboxylate
PubChem CID74060232
Molecular FormulaC22H23FN2O8
Molecular Weight462.43 g/mol
Exact Mass462.14
IUPAC Namediethyl 1-benzyl-4-(2-ethoxy-1-nitro-2-oxoethylidene)-3-fluoropyridine-2,6-dicarboxylate
SMILESCCOC(=O)C1=CC(=C(C(=O)OCC)[N+](=O)[O-])C(F)=C(C(=O)OCC)N1Cc1ccccc1
InChIInChI=1S/C22H23FN2O8/c1-4-31-20(26)16-12-15(18(25(29)30)21(27)32-5-2)17(23)19(22(28)33-6-3)24(16)13-14-10-8-7-9-11-14/h7-12H,4-6,13H2,1-3H3
InChIKeyUUDUYTLCCHDEBK-UHFFFAOYSA-N
XLogP2.79
TPSA125.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

diethyl (4Z)-1-benzyl-4-(2-ethoxy-1-nitro-2-oxoethylidene)-3-fluoropyridine-2,6-dicarboxylate
CID 23534403
ethyl 3-bromo-1-[(4-fluorophenyl)methyl]-7-nitro-8aH-cyclohepta[b]pyrrole-2-carboxylate
CID 142136233
N-[2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxyethyl]-2-hydroxy-N-[(4-nitrophenyl)methyl]ethanamine oxide
CID 176040473
Benzylmethylamino-1,2-bis(methoxycarbonyl)ethylene
CID 6381219
methyl (Z)-2-nitro-3-phenyl-3-piperidin-1-ylprop-2-enoate
CID 10935153
diethyl (E)-2-[1-(nitromethyl)-1H-isoquinolin-2-yl]but-2-enedioate
CID 102287851
5-Diethylamino-5-phenyl-2-nitro-2,4-pentadienoic acid
CID 129808891
dimethyl (E)-2-[1-(nitromethyl)-1H-isoquinolin-2-yl]but-2-enedioate
CID 134831491
ditert-butyl (E)-2-[benzyl(hydroxy)amino]but-2-enedioate
CID 134997657
dimethyl (E)-2-[benzyl(hydroxy)amino]but-2-enedioate
CID 134998670
ethyl (Z)-2-(5-methyl-2-oxo-1-pyridinyl)-3-(4-nitrophenyl)prop-2-enoate
CID 164675157
ethyl (Z)-2-(3-methyl-2-oxo-1-pyridinyl)-3-(4-nitrophenyl)prop-2-enoate
CID 164675158

Frequently Asked Questions

What is the IUPAC name of diethyl 1-benzyl-4-(2-ethoxy-1-nitro-2-oxoethylidene)-3-fluoropyridine-2,6-dicarboxylate?
The IUPAC name of diethyl 1-benzyl-4-(2-ethoxy-1-nitro-2-oxoethylidene)-3-fluoropyridine-2,6-dicarboxylate (CID 74060232) is diethyl 1-benzyl-4-(2-ethoxy-1-nitro-2-oxoethylidene)-3-fluoropyridine-2,6-dicarboxylate.
What is the SMILES notation for diethyl 1-benzyl-4-(2-ethoxy-1-nitro-2-oxoethylidene)-3-fluoropyridine-2,6-dicarboxylate?
The canonical SMILES for diethyl 1-benzyl-4-(2-ethoxy-1-nitro-2-oxoethylidene)-3-fluoropyridine-2,6-dicarboxylate is CCOC(=O)C1=CC(=C(C(=O)OCC)[N+](=O)[O-])C(F)=C(C(=O)OCC)N1Cc1ccccc1.
What is the InChIKey of diethyl 1-benzyl-4-(2-ethoxy-1-nitro-2-oxoethylidene)-3-fluoropyridine-2,6-dicarboxylate?
The InChIKey is UUDUYTLCCHDEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O8/c1-4-31-20(26)16-12-15(18(25(29)30)21(27)32-5-2)17(23)19(22(28)33-6-3)24(16)13-14-10-8-7-9-11-14/h7-12H,4-6,13H2,1-3H3.
What are the key properties of diethyl 1-benzyl-4-(2-ethoxy-1-nitro-2-oxoethylidene)-3-fluoropyridine-2,6-dicarboxylate?
diethyl 1-benzyl-4-(2-ethoxy-1-nitro-2-oxoethylidene)-3-fluoropyridine-2,6-dicarboxylate has a molecular weight of 462.43 g/mol, XLogP of 2.79, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-benzyl-4-(2-ethoxy-1-nitro-2-oxoethylidene)-3-fluoropyridine-2,6-dicarboxylate is sourced from PubChem (CID 74060232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).