ethyl 1-(4-chloro-2-fluorophenyl)-4-hydroxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate

C18H11ClF4N2O4 — CID 175617163

IUPACethyl 1-(4-chloro-2-fluorophenyl)-4-hydroxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(O)c2ccc(C(F)(F)F)nc2n(-c2ccc(Cl)cc2F)c1=O
InChIInChI=1S/C18H11ClF4N2O4/c1-2-29-17(28)13-14(26)9-4-6-12(18(21,22)23)24-15(9)25(16(13)27)11-5-3-8(19)7-10(11)20/h3-7,26H,2H2,1H3
InChIKeyAOQKOYKXSFEDNY-UHFFFAOYSA-N
MW430.74 g/mol
LogP4.08
Rot. Bonds3

About ethyl 1-(4-chloro-2-fluorophenyl)-4-hydroxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate

ethyl 1-(4-chloro-2-fluorophenyl)-4-hydroxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate (PubChem CID 175617163) has the molecular formula C18H11ClF4N2O4 and a molecular weight of 430.74 g/mol. Its IUPAC name is ethyl 1-(4-chloro-2-fluorophenyl)-4-hydroxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-chloro-2-fluorophenyl)-4-hydroxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate
PubChem CID175617163
Molecular FormulaC18H11ClF4N2O4
Molecular Weight430.74 g/mol
Exact Mass430.03
IUPAC Nameethyl 1-(4-chloro-2-fluorophenyl)-4-hydroxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(O)c2ccc(C(F)(F)F)nc2n(-c2ccc(Cl)cc2F)c1=O
InChIInChI=1S/C18H11ClF4N2O4/c1-2-29-17(28)13-14(26)9-4-6-12(18(21,22)23)24-15(9)25(16(13)27)11-5-3-8(19)7-10(11)20/h3-7,26H,2H2,1H3
InChIKeyAOQKOYKXSFEDNY-UHFFFAOYSA-N
XLogP4.08
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.74
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-chloro-2-fluorophenyl)-4-hydroxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 1-(4-chloro-2-fluorophenyl)-4-hydroxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate (CID 175617163) is ethyl 1-(4-chloro-2-fluorophenyl)-4-hydroxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-chloro-2-fluorophenyl)-4-hydroxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-chloro-2-fluorophenyl)-4-hydroxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate is CCOC(=O)c1c(O)c2ccc(C(F)(F)F)nc2n(-c2ccc(Cl)cc2F)c1=O.
What is the InChIKey of ethyl 1-(4-chloro-2-fluorophenyl)-4-hydroxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate?
The InChIKey is AOQKOYKXSFEDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF4N2O4/c1-2-29-17(28)13-14(26)9-4-6-12(18(21,22)23)24-15(9)25(16(13)27)11-5-3-8(19)7-10(11)20/h3-7,26H,2H2,1H3.
What are the key properties of ethyl 1-(4-chloro-2-fluorophenyl)-4-hydroxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate?
ethyl 1-(4-chloro-2-fluorophenyl)-4-hydroxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate has a molecular weight of 430.74 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-chloro-2-fluorophenyl)-4-hydroxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 175617163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).