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

C18H19FINO3 — CID 54512398

IUPACmethyl 2-butyl-1-[(2-fluoro-4-iodophenyl)methyl]-6-oxopyridine-4-carboxylate
SMILESCCCCc1cc(C(=O)OC)cc(=O)n1Cc1ccc(I)cc1F
InChIInChI=1S/C18H19FINO3/c1-3-4-5-15-8-13(18(23)24-2)9-17(22)21(15)11-12-6-7-14(20)10-16(12)19/h6-10H,3-5,11H2,1-2H3
InChIKeyYKBCVQISPBKHTN-UHFFFAOYSA-N
MW443.26 g/mol
LogP3.77
Rot. Bonds6

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

methyl 2-butyl-1-[(2-fluoro-4-iodophenyl)methyl]-6-oxopyridine-4-carboxylate (PubChem CID 54512398) has the molecular formula C18H19FINO3 and a molecular weight of 443.26 g/mol. Its IUPAC name is methyl 2-butyl-1-[(2-fluoro-4-iodophenyl)methyl]-6-oxopyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-butyl-1-[(2-fluoro-4-iodophenyl)methyl]-6-oxopyridine-4-carboxylate
PubChem CID54512398
Molecular FormulaC18H19FINO3
Molecular Weight443.26 g/mol
Exact Mass443.04
IUPAC Namemethyl 2-butyl-1-[(2-fluoro-4-iodophenyl)methyl]-6-oxopyridine-4-carboxylate
SMILESCCCCc1cc(C(=O)OC)cc(=O)n1Cc1ccc(I)cc1F
InChIInChI=1S/C18H19FINO3/c1-3-4-5-15-8-13(18(23)24-2)9-17(22)21(15)11-12-6-7-14(20)10-16(12)19/h6-10H,3-5,11H2,1-2H3
InChIKeyYKBCVQISPBKHTN-UHFFFAOYSA-N
XLogP3.77
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.26
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-butyl-1-[(2-fluoro-4-iodophenyl)methyl]-6-oxopyridine-4-carboxylate?
The IUPAC name of methyl 2-butyl-1-[(2-fluoro-4-iodophenyl)methyl]-6-oxopyridine-4-carboxylate (CID 54512398) is methyl 2-butyl-1-[(2-fluoro-4-iodophenyl)methyl]-6-oxopyridine-4-carboxylate.
What is the SMILES notation for methyl 2-butyl-1-[(2-fluoro-4-iodophenyl)methyl]-6-oxopyridine-4-carboxylate?
The canonical SMILES for methyl 2-butyl-1-[(2-fluoro-4-iodophenyl)methyl]-6-oxopyridine-4-carboxylate is CCCCc1cc(C(=O)OC)cc(=O)n1Cc1ccc(I)cc1F.
What is the InChIKey of methyl 2-butyl-1-[(2-fluoro-4-iodophenyl)methyl]-6-oxopyridine-4-carboxylate?
The InChIKey is YKBCVQISPBKHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FINO3/c1-3-4-5-15-8-13(18(23)24-2)9-17(22)21(15)11-12-6-7-14(20)10-16(12)19/h6-10H,3-5,11H2,1-2H3.
What are the key properties of methyl 2-butyl-1-[(2-fluoro-4-iodophenyl)methyl]-6-oxopyridine-4-carboxylate?
methyl 2-butyl-1-[(2-fluoro-4-iodophenyl)methyl]-6-oxopyridine-4-carboxylate has a molecular weight of 443.26 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-butyl-1-[(2-fluoro-4-iodophenyl)methyl]-6-oxopyridine-4-carboxylate is sourced from PubChem (CID 54512398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).