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

C18H12ClF3N2O4 — CID 175617125

IUPACethyl 1-(4-chlorophenyl)-4-hydroxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(O)c2ccc(C(F)(F)F)nc2n(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C18H12ClF3N2O4/c1-2-28-17(27)13-14(25)11-7-8-12(18(20,21)22)23-15(11)24(16(13)26)10-5-3-9(19)4-6-10/h3-8,25H,2H2,1H3
InChIKeyARZTZKMTUDPVJR-UHFFFAOYSA-N
MW412.75 g/mol
LogP3.94
Rot. Bonds3

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

ethyl 1-(4-chlorophenyl)-4-hydroxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate (PubChem CID 175617125) has the molecular formula C18H12ClF3N2O4 and a molecular weight of 412.75 g/mol. Its IUPAC name is ethyl 1-(4-chlorophenyl)-4-hydroxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-chlorophenyl)-4-hydroxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate
PubChem CID175617125
Molecular FormulaC18H12ClF3N2O4
Molecular Weight412.75 g/mol
Exact Mass412.04
IUPAC Nameethyl 1-(4-chlorophenyl)-4-hydroxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(O)c2ccc(C(F)(F)F)nc2n(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C18H12ClF3N2O4/c1-2-28-17(27)13-14(25)11-7-8-12(18(20,21)22)23-15(11)24(16(13)26)10-5-3-9(19)4-6-10/h3-8,25H,2H2,1H3
InChIKeyARZTZKMTUDPVJR-UHFFFAOYSA-N
XLogP3.94
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.75
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-chlorophenyl)-4-hydroxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 1-(4-chlorophenyl)-4-hydroxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate (CID 175617125) is ethyl 1-(4-chlorophenyl)-4-hydroxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-chlorophenyl)-4-hydroxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-chlorophenyl)-4-hydroxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate is CCOC(=O)c1c(O)c2ccc(C(F)(F)F)nc2n(-c2ccc(Cl)cc2)c1=O.
What is the InChIKey of ethyl 1-(4-chlorophenyl)-4-hydroxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate?
The InChIKey is ARZTZKMTUDPVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N2O4/c1-2-28-17(27)13-14(25)11-7-8-12(18(20,21)22)23-15(11)24(16(13)26)10-5-3-9(19)4-6-10/h3-8,25H,2H2,1H3.
What are the key properties of ethyl 1-(4-chlorophenyl)-4-hydroxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate?
ethyl 1-(4-chlorophenyl)-4-hydroxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate has a molecular weight of 412.75 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-chlorophenyl)-4-hydroxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 175617125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).