methyl 1-[(2-fluoro-4-iodophenyl)methyl]-2-(methoxymethyl)-6-oxopyridine-4-carboxylate

C16H15FINO4 — CID 54406145

IUPACmethyl 1-[(2-fluoro-4-iodophenyl)methyl]-2-(methoxymethyl)-6-oxopyridine-4-carboxylate
SMILESCOCc1cc(C(=O)OC)cc(=O)n1Cc1ccc(I)cc1F
InChIInChI=1S/C16H15FINO4/c1-22-9-13-5-11(16(21)23-2)6-15(20)19(13)8-10-3-4-12(18)7-14(10)17/h3-7H,8-9H2,1-2H3
InChIKeyVQUVZYDKTZBMTJ-UHFFFAOYSA-N
MW431.20 g/mol
LogP2.57
Rot. Bonds5

About methyl 1-[(2-fluoro-4-iodophenyl)methyl]-2-(methoxymethyl)-6-oxopyridine-4-carboxylate

methyl 1-[(2-fluoro-4-iodophenyl)methyl]-2-(methoxymethyl)-6-oxopyridine-4-carboxylate (PubChem CID 54406145) has the molecular formula C16H15FINO4 and a molecular weight of 431.20 g/mol. Its IUPAC name is methyl 1-[(2-fluoro-4-iodophenyl)methyl]-2-(methoxymethyl)-6-oxopyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2-fluoro-4-iodophenyl)methyl]-2-(methoxymethyl)-6-oxopyridine-4-carboxylate
PubChem CID54406145
Molecular FormulaC16H15FINO4
Molecular Weight431.20 g/mol
Exact Mass431.00
IUPAC Namemethyl 1-[(2-fluoro-4-iodophenyl)methyl]-2-(methoxymethyl)-6-oxopyridine-4-carboxylate
SMILESCOCc1cc(C(=O)OC)cc(=O)n1Cc1ccc(I)cc1F
InChIInChI=1S/C16H15FINO4/c1-22-9-13-5-11(16(21)23-2)6-15(20)19(13)8-10-3-4-12(18)7-14(10)17/h3-7H,8-9H2,1-2H3
InChIKeyVQUVZYDKTZBMTJ-UHFFFAOYSA-N
XLogP2.57
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.20
LogP ≤ 52.57
H-Bond Donors ≤ 50
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 methyl 1-[(2-fluoro-4-iodophenyl)methyl]-2-(methoxymethyl)-6-oxopyridine-4-carboxylate?
The IUPAC name of methyl 1-[(2-fluoro-4-iodophenyl)methyl]-2-(methoxymethyl)-6-oxopyridine-4-carboxylate (CID 54406145) is methyl 1-[(2-fluoro-4-iodophenyl)methyl]-2-(methoxymethyl)-6-oxopyridine-4-carboxylate.
What is the SMILES notation for methyl 1-[(2-fluoro-4-iodophenyl)methyl]-2-(methoxymethyl)-6-oxopyridine-4-carboxylate?
The canonical SMILES for methyl 1-[(2-fluoro-4-iodophenyl)methyl]-2-(methoxymethyl)-6-oxopyridine-4-carboxylate is COCc1cc(C(=O)OC)cc(=O)n1Cc1ccc(I)cc1F.
What is the InChIKey of methyl 1-[(2-fluoro-4-iodophenyl)methyl]-2-(methoxymethyl)-6-oxopyridine-4-carboxylate?
The InChIKey is VQUVZYDKTZBMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FINO4/c1-22-9-13-5-11(16(21)23-2)6-15(20)19(13)8-10-3-4-12(18)7-14(10)17/h3-7H,8-9H2,1-2H3.
What are the key properties of methyl 1-[(2-fluoro-4-iodophenyl)methyl]-2-(methoxymethyl)-6-oxopyridine-4-carboxylate?
methyl 1-[(2-fluoro-4-iodophenyl)methyl]-2-(methoxymethyl)-6-oxopyridine-4-carboxylate has a molecular weight of 431.20 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2-fluoro-4-iodophenyl)methyl]-2-(methoxymethyl)-6-oxopyridine-4-carboxylate is sourced from PubChem (CID 54406145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).