ethyl 4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxylate

C15H14FIN2O3 — CID 11362025

IUPACethyl 4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxylate
SMILESCCOC(=O)c1cn(C)c(=O)cc1Nc1ccc(I)cc1F
InChIInChI=1S/C15H14FIN2O3/c1-3-22-15(21)10-8-19(2)14(20)7-13(10)18-12-5-4-9(17)6-11(12)16/h4-8,18H,3H2,1-2H3
InChIKeyFORDRPJSYCKZQK-UHFFFAOYSA-N
MW416.19 g/mol
LogP3.05
Rot. Bonds4

About ethyl 4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxylate

ethyl 4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxylate (PubChem CID 11362025) has the molecular formula C15H14FIN2O3 and a molecular weight of 416.19 g/mol. Its IUPAC name is ethyl 4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxylate
PubChem CID11362025
Molecular FormulaC15H14FIN2O3
Molecular Weight416.19 g/mol
Exact Mass416.00
IUPAC Nameethyl 4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxylate
SMILESCCOC(=O)c1cn(C)c(=O)cc1Nc1ccc(I)cc1F
InChIInChI=1S/C15H14FIN2O3/c1-3-22-15(21)10-8-19(2)14(20)7-13(10)18-12-5-4-9(17)6-11(12)16/h4-8,18H,3H2,1-2H3
InChIKeyFORDRPJSYCKZQK-UHFFFAOYSA-N
XLogP3.05
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.19
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxylate?
The IUPAC name of ethyl 4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxylate (CID 11362025) is ethyl 4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxylate?
The canonical SMILES for ethyl 4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxylate is CCOC(=O)c1cn(C)c(=O)cc1Nc1ccc(I)cc1F.
What is the InChIKey of ethyl 4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxylate?
The InChIKey is FORDRPJSYCKZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FIN2O3/c1-3-22-15(21)10-8-19(2)14(20)7-13(10)18-12-5-4-9(17)6-11(12)16/h4-8,18H,3H2,1-2H3.
What are the key properties of ethyl 4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxylate?
ethyl 4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxylate has a molecular weight of 416.19 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 11362025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).