methyl 4-amino-1-[4-(1-hydroxyethyl)naphthalen-1-yl]-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate

C24H19F3N2O4 — CID 169207179

IUPACmethyl 4-amino-1-[4-(1-hydroxyethyl)naphthalen-1-yl]-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
SMILESCOC(=O)c1c(N)c2ccc(C(F)(F)F)cc2n(-c2ccc(C(C)O)c3ccccc23)c1=O
InChIInChI=1S/C24H19F3N2O4/c1-12(30)14-9-10-18(16-6-4-3-5-15(14)16)29-19-11-13(24(25,26)27)7-8-17(19)21(28)20(22(29)31)23(32)33-2/h3-12,30H,28H2,1-2H3
InChIKeyRBFOIGTVORGOEJ-UHFFFAOYSA-N
MW456.42 g/mol
LogP4.58
Rot. Bonds3

About methyl 4-amino-1-[4-(1-hydroxyethyl)naphthalen-1-yl]-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate

methyl 4-amino-1-[4-(1-hydroxyethyl)naphthalen-1-yl]-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate (PubChem CID 169207179) has the molecular formula C24H19F3N2O4 and a molecular weight of 456.42 g/mol. Its IUPAC name is methyl 4-amino-1-[4-(1-hydroxyethyl)naphthalen-1-yl]-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-1-[4-(1-hydroxyethyl)naphthalen-1-yl]-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
PubChem CID169207179
Molecular FormulaC24H19F3N2O4
Molecular Weight456.42 g/mol
Exact Mass456.13
IUPAC Namemethyl 4-amino-1-[4-(1-hydroxyethyl)naphthalen-1-yl]-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
SMILESCOC(=O)c1c(N)c2ccc(C(F)(F)F)cc2n(-c2ccc(C(C)O)c3ccccc23)c1=O
InChIInChI=1S/C24H19F3N2O4/c1-12(30)14-9-10-18(16-6-4-3-5-15(14)16)29-19-11-13(24(25,26)27)7-8-17(19)21(28)20(22(29)31)23(32)33-2/h3-12,30H,28H2,1-2H3
InChIKeyRBFOIGTVORGOEJ-UHFFFAOYSA-N
XLogP4.58
TPSA94.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-amino-1-[4-(1-hydroxyethyl)naphthalen-1-yl]-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate with MolForge

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Related Compounds

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-hydroxyphenyl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
CID 169207314
methyl 4-amino-1-benzyl-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
CID 169207175
methyl 4-amino-1-(1-benzothiophen-5-yl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
CID 169207148
cyclopropyl 4-amino-2-oxo-1-phenyl-7-(trifluoromethyl)quinoline-3-carboxylate
CID 169207141
methyl 4-amino-1-(2-aminophenyl)-7-bromo-2-oxoquinoline-3-carboxylate
CID 169207070
methyl 4-amino-7-chloro-1-(2-chlorophenyl)-2-oxoquinoline-3-carboxylate
CID 162518419
methyl 4-amino-7-(difluoromethoxy)-1-[4-(1-hydroxyethyl)phenyl]-2-oxoquinoline-3-carboxylate
CID 169207180
methyl 4-amino-2-oxo-1-phenyl-7-(2,2,2-trifluoroethoxy)quinoline-3-carboxylate
CID 169207093
methyl 4-amino-7-bromo-2-oxo-1-phenylquinoline-3-carboxylate
CID 169207083

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-1-[4-(1-hydroxyethyl)naphthalen-1-yl]-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate?
The IUPAC name of methyl 4-amino-1-[4-(1-hydroxyethyl)naphthalen-1-yl]-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate (CID 169207179) is methyl 4-amino-1-[4-(1-hydroxyethyl)naphthalen-1-yl]-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate.
What is the SMILES notation for methyl 4-amino-1-[4-(1-hydroxyethyl)naphthalen-1-yl]-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate?
The canonical SMILES for methyl 4-amino-1-[4-(1-hydroxyethyl)naphthalen-1-yl]-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate is COC(=O)c1c(N)c2ccc(C(F)(F)F)cc2n(-c2ccc(C(C)O)c3ccccc23)c1=O.
What is the InChIKey of methyl 4-amino-1-[4-(1-hydroxyethyl)naphthalen-1-yl]-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate?
The InChIKey is RBFOIGTVORGOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O4/c1-12(30)14-9-10-18(16-6-4-3-5-15(14)16)29-19-11-13(24(25,26)27)7-8-17(19)21(28)20(22(29)31)23(32)33-2/h3-12,30H,28H2,1-2H3.
What are the key properties of methyl 4-amino-1-[4-(1-hydroxyethyl)naphthalen-1-yl]-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate?
methyl 4-amino-1-[4-(1-hydroxyethyl)naphthalen-1-yl]-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate has a molecular weight of 456.42 g/mol, XLogP of 4.58, 3 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-(1-hydroxyethyl)naphthalen-1-yl]-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate is sourced from PubChem (CID 169207179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).