[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-hydroxynaphthalene-2-carboxylate

C15H12F3NO4 — CID 4882544

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-hydroxynaphthalene-2-carboxylate
SMILESO=C(COC(=O)c1ccc2ccccc2c1O)NCC(F)(F)F
InChIInChI=1S/C15H12F3NO4/c16-15(17,18)8-19-12(20)7-23-14(22)11-6-5-9-3-1-2-4-10(9)13(11)21/h1-6,21H,7-8H2,(H,19,20)
InChIKeyJMDQOJVDZVOJCU-UHFFFAOYSA-N
MW327.26 g/mol
LogP2.38
Rot. Bonds4

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-hydroxynaphthalene-2-carboxylate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-hydroxynaphthalene-2-carboxylate (PubChem CID 4882544) has the molecular formula C15H12F3NO4 and a molecular weight of 327.26 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-hydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-hydroxynaphthalene-2-carboxylate
PubChem CID4882544
Molecular FormulaC15H12F3NO4
Molecular Weight327.26 g/mol
Exact Mass327.07
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-hydroxynaphthalene-2-carboxylate
SMILESO=C(COC(=O)c1ccc2ccccc2c1O)NCC(F)(F)F
InChIInChI=1S/C15H12F3NO4/c16-15(17,18)8-19-12(20)7-23-14(22)11-6-5-9-3-1-2-4-10(9)13(11)21/h1-6,21H,7-8H2,(H,19,20)
InChIKeyJMDQOJVDZVOJCU-UHFFFAOYSA-N
XLogP2.38
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.26
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(Cyclohexylamino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 2417959
(2-Morpholin-4-yl-2-oxoethyl) 1-hydroxynaphthalene-2-carboxylate
CID 2558920
[2-(2,6-Dimethylmorpholin-4-yl)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 4126140
3-Hydroxy-2-naphthalenecarboxylic acid [2-(4-methyl-1-piperidinyl)-2-oxoethyl] ester
CID 2095897
(2-Oxo-2-piperidin-1-ylethyl) 3-hydroxynaphthalene-2-carboxylate
CID 2388572
[2-(2-Ethylpiperidin-1-yl)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 2998033
3-Hydroxy-2-naphthalenecarboxylic acid [2-(3,5-dimethyl-1-piperidinyl)-2-oxoethyl] ester
CID 2999033
[2-Oxo-2-(1-phenylethylamino)ethyl] 3-hydroxynaphthalene-2-carboxylate
CID 4087712
[2-(Benzylamino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 2343064
[2-Oxo-2-(3-phenylpropylamino)ethyl] 2-hydroxy-3-methylbenzoate
CID 2406897
[2-[(4-Ethoxy-4-oxobutyl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 2099049
[2-(Benzhydrylamino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 2350993

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-hydroxynaphthalene-2-carboxylate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-hydroxynaphthalene-2-carboxylate (CID 4882544) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-hydroxynaphthalene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-hydroxynaphthalene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-hydroxynaphthalene-2-carboxylate is O=C(COC(=O)c1ccc2ccccc2c1O)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-hydroxynaphthalene-2-carboxylate?
The InChIKey is JMDQOJVDZVOJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO4/c16-15(17,18)8-19-12(20)7-23-14(22)11-6-5-9-3-1-2-4-10(9)13(11)21/h1-6,21H,7-8H2,(H,19,20).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-hydroxynaphthalene-2-carboxylate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-hydroxynaphthalene-2-carboxylate has a molecular weight of 327.26 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-hydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 4882544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).