methyl 4-amino-1-(4-hydroxyphenyl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate

C18H13F3N2O4 — CID 169207314

IUPACmethyl 4-amino-1-(4-hydroxyphenyl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
SMILESCOC(=O)c1c(N)c2ccc(C(F)(F)F)cc2n(-c2ccc(O)cc2)c1=O
InChIInChI=1S/C18H13F3N2O4/c1-27-17(26)14-15(22)12-7-2-9(18(19,20)21)8-13(12)23(16(14)25)10-3-5-11(24)6-4-10/h2-8,24H,22H2,1H3
InChIKeyXSZBOWCZTSDHDR-UHFFFAOYSA-N
MW378.31 g/mol
LogP3.08
Rot. Bonds2

About methyl 4-amino-1-(4-hydroxyphenyl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate

methyl 4-amino-1-(4-hydroxyphenyl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate (PubChem CID 169207314) has the molecular formula C18H13F3N2O4 and a molecular weight of 378.31 g/mol. Its IUPAC name is methyl 4-amino-1-(4-hydroxyphenyl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-1-(4-hydroxyphenyl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
PubChem CID169207314
Molecular FormulaC18H13F3N2O4
Molecular Weight378.31 g/mol
Exact Mass378.08
IUPAC Namemethyl 4-amino-1-(4-hydroxyphenyl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
SMILESCOC(=O)c1c(N)c2ccc(C(F)(F)F)cc2n(-c2ccc(O)cc2)c1=O
InChIInChI=1S/C18H13F3N2O4/c1-27-17(26)14-15(22)12-7-2-9(18(19,20)21)8-13(12)23(16(14)25)10-3-5-11(24)6-4-10/h2-8,24H,22H2,1H3
InChIKeyXSZBOWCZTSDHDR-UHFFFAOYSA-N
XLogP3.08
TPSA94.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-amino-1-(1-benzothiophen-5-yl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
CID 169207148
methyl 4-amino-1-(2,4-dimethylphenyl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
CID 169207237
methyl 4-amino-1-(6-amino-2-methyl-3-pyridinyl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
CID 169207365
methyl 4-amino-1-(1H-indol-4-yl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
CID 169207061
methyl 4-amino-1-[4-(1-hydroxyethyl)naphthalen-1-yl]-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
CID 169207179
cyclopropyl 4-amino-2-oxo-1-phenyl-7-(trifluoromethyl)quinoline-3-carboxylate
CID 169207141
methyl 4-amino-2-oxo-1-phenyl-7-(2,2,2-trifluoroethoxy)quinoline-3-carboxylate
CID 169207093
4-(4-amino-7-bromo-3-methoxycarbonyl-2-oxoquinolin-1-yl)benzoic acid
CID 169207280
methyl 4-amino-1-benzyl-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
CID 169207175
methyl 4-amino-7-(difluoromethoxy)-1-[4-(1-hydroxyethyl)phenyl]-2-oxoquinoline-3-carboxylate
CID 169207180
methyl 4-amino-7-chloro-2-oxo-1-phenylquinoline-3-carboxylate
CID 169207153
methyl 4-amino-7-ethenyl-2-oxo-1-phenylquinoline-3-carboxylate
CID 169207377

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-1-(4-hydroxyphenyl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate?
The IUPAC name of methyl 4-amino-1-(4-hydroxyphenyl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate (CID 169207314) is methyl 4-amino-1-(4-hydroxyphenyl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate.
What is the SMILES notation for methyl 4-amino-1-(4-hydroxyphenyl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate?
The canonical SMILES for methyl 4-amino-1-(4-hydroxyphenyl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate is COC(=O)c1c(N)c2ccc(C(F)(F)F)cc2n(-c2ccc(O)cc2)c1=O.
What is the InChIKey of methyl 4-amino-1-(4-hydroxyphenyl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate?
The InChIKey is XSZBOWCZTSDHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O4/c1-27-17(26)14-15(22)12-7-2-9(18(19,20)21)8-13(12)23(16(14)25)10-3-5-11(24)6-4-10/h2-8,24H,22H2,1H3.
What are the key properties of methyl 4-amino-1-(4-hydroxyphenyl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate?
methyl 4-amino-1-(4-hydroxyphenyl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate has a molecular weight of 378.31 g/mol, XLogP of 3.08, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-1-(4-hydroxyphenyl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate is sourced from PubChem (CID 169207314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).