ethyl 7,8-dichloro-1-(2,4-difluorophenyl)-4-oxo-1,6-naphthyridine-3-carboxylate

C17H10Cl2F2N2O3 — CID 18973193

IUPACethyl 7,8-dichloro-1-(2,4-difluorophenyl)-4-oxo-1,6-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(F)cc2F)c2c(Cl)c(Cl)ncc2c1=O
InChIInChI=1S/C17H10Cl2F2N2O3/c1-2-26-17(25)10-7-23(12-4-3-8(20)5-11(12)21)14-9(15(10)24)6-22-16(19)13(14)18/h3-7H,2H2,1H3
InChIKeyOQMIYUXIRRWGCI-UHFFFAOYSA-N
MW399.18 g/mol
LogP4.15
Rot. Bonds3

About ethyl 7,8-dichloro-1-(2,4-difluorophenyl)-4-oxo-1,6-naphthyridine-3-carboxylate

ethyl 7,8-dichloro-1-(2,4-difluorophenyl)-4-oxo-1,6-naphthyridine-3-carboxylate (PubChem CID 18973193) has the molecular formula C17H10Cl2F2N2O3 and a molecular weight of 399.18 g/mol. Its IUPAC name is ethyl 7,8-dichloro-1-(2,4-difluorophenyl)-4-oxo-1,6-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7,8-dichloro-1-(2,4-difluorophenyl)-4-oxo-1,6-naphthyridine-3-carboxylate
PubChem CID18973193
Molecular FormulaC17H10Cl2F2N2O3
Molecular Weight399.18 g/mol
Exact Mass398.00
IUPAC Nameethyl 7,8-dichloro-1-(2,4-difluorophenyl)-4-oxo-1,6-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(F)cc2F)c2c(Cl)c(Cl)ncc2c1=O
InChIInChI=1S/C17H10Cl2F2N2O3/c1-2-26-17(25)10-7-23(12-4-3-8(20)5-11(12)21)14-9(15(10)24)6-22-16(19)13(14)18/h3-7H,2H2,1H3
InChIKeyOQMIYUXIRRWGCI-UHFFFAOYSA-N
XLogP4.15
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.18
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7,8-dichloro-1-(2,4-difluorophenyl)-4-oxo-1,6-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 7,8-dichloro-1-(2,4-difluorophenyl)-4-oxo-1,6-naphthyridine-3-carboxylate (CID 18973193) is ethyl 7,8-dichloro-1-(2,4-difluorophenyl)-4-oxo-1,6-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 7,8-dichloro-1-(2,4-difluorophenyl)-4-oxo-1,6-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 7,8-dichloro-1-(2,4-difluorophenyl)-4-oxo-1,6-naphthyridine-3-carboxylate is CCOC(=O)c1cn(-c2ccc(F)cc2F)c2c(Cl)c(Cl)ncc2c1=O.
What is the InChIKey of ethyl 7,8-dichloro-1-(2,4-difluorophenyl)-4-oxo-1,6-naphthyridine-3-carboxylate?
The InChIKey is OQMIYUXIRRWGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2F2N2O3/c1-2-26-17(25)10-7-23(12-4-3-8(20)5-11(12)21)14-9(15(10)24)6-22-16(19)13(14)18/h3-7H,2H2,1H3.
What are the key properties of ethyl 7,8-dichloro-1-(2,4-difluorophenyl)-4-oxo-1,6-naphthyridine-3-carboxylate?
ethyl 7,8-dichloro-1-(2,4-difluorophenyl)-4-oxo-1,6-naphthyridine-3-carboxylate has a molecular weight of 399.18 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7,8-dichloro-1-(2,4-difluorophenyl)-4-oxo-1,6-naphthyridine-3-carboxylate is sourced from PubChem (CID 18973193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).