methyl 2-[(2-fluoro-4-iodophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylate

C16H15FINO3 — CID 58360866

IUPACmethyl 2-[(2-fluoro-4-iodophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc(C)c(=O)n(C)c1Cc1ccc(I)cc1F
InChIInChI=1S/C16H15FINO3/c1-9-6-12(16(21)22-3)14(19(2)15(9)20)7-10-4-5-11(18)8-13(10)17/h4-6,8H,7H2,1-3H3
InChIKeyZPBNLJWCNGNJQR-UHFFFAOYSA-N
MW415.20 g/mol
LogP2.81
Rot. Bonds3

About methyl 2-[(2-fluoro-4-iodophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylate

methyl 2-[(2-fluoro-4-iodophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylate (PubChem CID 58360866) has the molecular formula C16H15FINO3 and a molecular weight of 415.20 g/mol. Its IUPAC name is methyl 2-[(2-fluoro-4-iodophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-fluoro-4-iodophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylate
PubChem CID58360866
Molecular FormulaC16H15FINO3
Molecular Weight415.20 g/mol
Exact Mass415.01
IUPAC Namemethyl 2-[(2-fluoro-4-iodophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc(C)c(=O)n(C)c1Cc1ccc(I)cc1F
InChIInChI=1S/C16H15FINO3/c1-9-6-12(16(21)22-3)14(19(2)15(9)20)7-10-4-5-11(18)8-13(10)17/h4-6,8H,7H2,1-3H3
InChIKeyZPBNLJWCNGNJQR-UHFFFAOYSA-N
XLogP2.81
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.20
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 5-bromo-1-[2-(4-fluorophenyl)ethyl]-6-oxopyridine-3-carboxylate
CID 660131
ethyl 6-[(3-fluorophenyl)methyl]-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
CID 86275039
ethyl 6-[(4-fluorophenyl)methyl]-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
CID 86275040
methyl (4Z)-4-(4-fluorobenzylidene)-2-methyl-5-oxo-1-(2-phenylethyl)-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 5293156
methyl (4Z)-4-[(4-fluorophenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate
CID 1725064
methyl 1-cyclohexyl-4-(4-fluorobenzylidene)-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 1725164
methyl (4Z)-4-(4-fluorobenzylidene)-2-methyl-5-oxo-1-(prop-2-en-1-yl)-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 2298904
methyl (4Z)-4-(2-fluorobenzylidene)-2-methyl-5-oxo-1-(2-phenylethyl)-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 2300809
methyl 1-allyl-4-(2-fluorobenzylidene)-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 5336472
methyl (4Z)-1-ethyl-4-[(4-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 5349613
Methyl 2-(4-fluorophenyl)6-hydroxypyridin-3-carboxylate
CID 18324387
Methyl 3-(3-fluorophenyl)-4-oxoquinolizine-1-carboxylate
CID 19020432

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-fluoro-4-iodophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 2-[(2-fluoro-4-iodophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylate (CID 58360866) is methyl 2-[(2-fluoro-4-iodophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[(2-fluoro-4-iodophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 2-[(2-fluoro-4-iodophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylate is COC(=O)c1cc(C)c(=O)n(C)c1Cc1ccc(I)cc1F.
What is the InChIKey of methyl 2-[(2-fluoro-4-iodophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylate?
The InChIKey is ZPBNLJWCNGNJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FINO3/c1-9-6-12(16(21)22-3)14(19(2)15(9)20)7-10-4-5-11(18)8-13(10)17/h4-6,8H,7H2,1-3H3.
What are the key properties of methyl 2-[(2-fluoro-4-iodophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylate?
methyl 2-[(2-fluoro-4-iodophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylate has a molecular weight of 415.20 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-fluoro-4-iodophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 58360866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).