(2,2,2-trifluoroacetyl) 4-hydroxy-5-methyl-2-oxo-5,6-dihydro-1H-benzo[h]quinoline-3-carboxylate

C17H12F3NO5 — CID 142719921

IUPAC(2,2,2-trifluoroacetyl) 4-hydroxy-5-methyl-2-oxo-5,6-dihydro-1H-benzo[h]quinoline-3-carboxylate
SMILESCC1Cc2ccccc2-c2[nH]c(=O)c(C(=O)OC(=O)C(F)(F)F)c(O)c21
InChIInChI=1S/C17H12F3NO5/c1-7-6-8-4-2-3-5-9(8)12-10(7)13(22)11(14(23)21-12)15(24)26-16(25)17(18,19)20/h2-5,7H,6H2,1H3,(H2,21,22,23)
InChIKeyVRCJEOJNWXCPCR-UHFFFAOYSA-N
MW367.28 g/mol
LogP2.65
Rot. Bonds1

About (2,2,2-trifluoroacetyl) 4-hydroxy-5-methyl-2-oxo-5,6-dihydro-1H-benzo[h]quinoline-3-carboxylate

(2,2,2-trifluoroacetyl) 4-hydroxy-5-methyl-2-oxo-5,6-dihydro-1H-benzo[h]quinoline-3-carboxylate (PubChem CID 142719921) has the molecular formula C17H12F3NO5 and a molecular weight of 367.28 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 4-hydroxy-5-methyl-2-oxo-5,6-dihydro-1H-benzo[h]quinoline-3-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 4-hydroxy-5-methyl-2-oxo-5,6-dihydro-1H-benzo[h]quinoline-3-carboxylate
PubChem CID142719921
Molecular FormulaC17H12F3NO5
Molecular Weight367.28 g/mol
Exact Mass367.07
IUPAC Name(2,2,2-trifluoroacetyl) 4-hydroxy-5-methyl-2-oxo-5,6-dihydro-1H-benzo[h]quinoline-3-carboxylate
SMILESCC1Cc2ccccc2-c2[nH]c(=O)c(C(=O)OC(=O)C(F)(F)F)c(O)c21
InChIInChI=1S/C17H12F3NO5/c1-7-6-8-4-2-3-5-9(8)12-10(7)13(22)11(14(23)21-12)15(24)26-16(25)17(18,19)20/h2-5,7H,6H2,1H3,(H2,21,22,23)
InChIKeyVRCJEOJNWXCPCR-UHFFFAOYSA-N
XLogP2.65
TPSA96.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.28
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 4-hydroxy-5-methyl-2-oxo-5,6-dihydro-1H-benzo[h]quinoline-3-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) 4-hydroxy-5-methyl-2-oxo-5,6-dihydro-1H-benzo[h]quinoline-3-carboxylate (CID 142719921) is (2,2,2-trifluoroacetyl) 4-hydroxy-5-methyl-2-oxo-5,6-dihydro-1H-benzo[h]quinoline-3-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 4-hydroxy-5-methyl-2-oxo-5,6-dihydro-1H-benzo[h]quinoline-3-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 4-hydroxy-5-methyl-2-oxo-5,6-dihydro-1H-benzo[h]quinoline-3-carboxylate is CC1Cc2ccccc2-c2[nH]c(=O)c(C(=O)OC(=O)C(F)(F)F)c(O)c21.
What is the InChIKey of (2,2,2-trifluoroacetyl) 4-hydroxy-5-methyl-2-oxo-5,6-dihydro-1H-benzo[h]quinoline-3-carboxylate?
The InChIKey is VRCJEOJNWXCPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO5/c1-7-6-8-4-2-3-5-9(8)12-10(7)13(22)11(14(23)21-12)15(24)26-16(25)17(18,19)20/h2-5,7H,6H2,1H3,(H2,21,22,23).
What are the key properties of (2,2,2-trifluoroacetyl) 4-hydroxy-5-methyl-2-oxo-5,6-dihydro-1H-benzo[h]quinoline-3-carboxylate?
(2,2,2-trifluoroacetyl) 4-hydroxy-5-methyl-2-oxo-5,6-dihydro-1H-benzo[h]quinoline-3-carboxylate has a molecular weight of 367.28 g/mol, XLogP of 2.65, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 4-hydroxy-5-methyl-2-oxo-5,6-dihydro-1H-benzo[h]quinoline-3-carboxylate is sourced from PubChem (CID 142719921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).