methyl 1-[(3-chloro-4-fluorophenyl)methyl]-6-oxo-2,3-dihydropyridine-4-carboxylate

C14H13ClFNO3 — CID 69067967

IUPACmethyl 1-[(3-chloro-4-fluorophenyl)methyl]-6-oxo-2,3-dihydropyridine-4-carboxylate
SMILESCOC(=O)C1=CC(=O)N(Cc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C14H13ClFNO3/c1-20-14(19)10-4-5-17(13(18)7-10)8-9-2-3-12(16)11(15)6-9/h2-3,6-7H,4-5,8H2,1H3
InChIKeyGWEYNFRRFUEFJW-UHFFFAOYSA-N
MW297.71 g/mol
LogP2.31
Rot. Bonds3

About methyl 1-[(3-chloro-4-fluorophenyl)methyl]-6-oxo-2,3-dihydropyridine-4-carboxylate

methyl 1-[(3-chloro-4-fluorophenyl)methyl]-6-oxo-2,3-dihydropyridine-4-carboxylate (PubChem CID 69067967) has the molecular formula C14H13ClFNO3 and a molecular weight of 297.71 g/mol. Its IUPAC name is methyl 1-[(3-chloro-4-fluorophenyl)methyl]-6-oxo-2,3-dihydropyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3-chloro-4-fluorophenyl)methyl]-6-oxo-2,3-dihydropyridine-4-carboxylate
PubChem CID69067967
Molecular FormulaC14H13ClFNO3
Molecular Weight297.71 g/mol
Exact Mass297.06
IUPAC Namemethyl 1-[(3-chloro-4-fluorophenyl)methyl]-6-oxo-2,3-dihydropyridine-4-carboxylate
SMILESCOC(=O)C1=CC(=O)N(Cc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C14H13ClFNO3/c1-20-14(19)10-4-5-17(13(18)7-10)8-9-2-3-12(16)11(15)6-9/h2-3,6-7H,4-5,8H2,1H3
InChIKeyGWEYNFRRFUEFJW-UHFFFAOYSA-N
XLogP2.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.71
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3-chloro-4-fluorophenyl)methyl]-6-oxo-2,3-dihydropyridine-4-carboxylate?
The IUPAC name of methyl 1-[(3-chloro-4-fluorophenyl)methyl]-6-oxo-2,3-dihydropyridine-4-carboxylate (CID 69067967) is methyl 1-[(3-chloro-4-fluorophenyl)methyl]-6-oxo-2,3-dihydropyridine-4-carboxylate.
What is the SMILES notation for methyl 1-[(3-chloro-4-fluorophenyl)methyl]-6-oxo-2,3-dihydropyridine-4-carboxylate?
The canonical SMILES for methyl 1-[(3-chloro-4-fluorophenyl)methyl]-6-oxo-2,3-dihydropyridine-4-carboxylate is COC(=O)C1=CC(=O)N(Cc2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of methyl 1-[(3-chloro-4-fluorophenyl)methyl]-6-oxo-2,3-dihydropyridine-4-carboxylate?
The InChIKey is GWEYNFRRFUEFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNO3/c1-20-14(19)10-4-5-17(13(18)7-10)8-9-2-3-12(16)11(15)6-9/h2-3,6-7H,4-5,8H2,1H3.
What are the key properties of methyl 1-[(3-chloro-4-fluorophenyl)methyl]-6-oxo-2,3-dihydropyridine-4-carboxylate?
methyl 1-[(3-chloro-4-fluorophenyl)methyl]-6-oxo-2,3-dihydropyridine-4-carboxylate has a molecular weight of 297.71 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3-chloro-4-fluorophenyl)methyl]-6-oxo-2,3-dihydropyridine-4-carboxylate is sourced from PubChem (CID 69067967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).