pentyl 2-(4-hydroxy-2-oxo-1H-quinolin-3-yl)acetate

C16H19NO4 — CID 54692912

IUPACpentyl 2-(4-hydroxy-2-oxo-1H-quinolin-3-yl)acetate
SMILESCCCCCOC(=O)Cc1c(O)c2ccccc2[nH]c1=O
InChIInChI=1S/C16H19NO4/c1-2-3-6-9-21-14(18)10-12-15(19)11-7-4-5-8-13(11)17-16(12)20/h4-5,7-8H,2-3,6,9-10H2,1H3,(H2,17,19,20)
InChIKeyLCKMLFNQPPFLMU-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.51
Rot. Bonds6

About pentyl 2-(4-hydroxy-2-oxo-1H-quinolin-3-yl)acetate

pentyl 2-(4-hydroxy-2-oxo-1H-quinolin-3-yl)acetate (PubChem CID 54692912) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is pentyl 2-(4-hydroxy-2-oxo-1H-quinolin-3-yl)acetate.

Molecular Properties

Compound Namepentyl 2-(4-hydroxy-2-oxo-1H-quinolin-3-yl)acetate
PubChem CID54692912
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Namepentyl 2-(4-hydroxy-2-oxo-1H-quinolin-3-yl)acetate
SMILESCCCCCOC(=O)Cc1c(O)c2ccccc2[nH]c1=O
InChIInChI=1S/C16H19NO4/c1-2-3-6-9-21-14(18)10-12-15(19)11-7-4-5-8-13(11)17-16(12)20/h4-5,7-8H,2-3,6,9-10H2,1H3,(H2,17,19,20)
InChIKeyLCKMLFNQPPFLMU-UHFFFAOYSA-N
XLogP2.51
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pentyl 2-(4-hydroxy-2-oxo-1H-quinolin-3-yl)acetate?
The IUPAC name of pentyl 2-(4-hydroxy-2-oxo-1H-quinolin-3-yl)acetate (CID 54692912) is pentyl 2-(4-hydroxy-2-oxo-1H-quinolin-3-yl)acetate.
What is the SMILES notation for pentyl 2-(4-hydroxy-2-oxo-1H-quinolin-3-yl)acetate?
The canonical SMILES for pentyl 2-(4-hydroxy-2-oxo-1H-quinolin-3-yl)acetate is CCCCCOC(=O)Cc1c(O)c2ccccc2[nH]c1=O.
What is the InChIKey of pentyl 2-(4-hydroxy-2-oxo-1H-quinolin-3-yl)acetate?
The InChIKey is LCKMLFNQPPFLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-2-3-6-9-21-14(18)10-12-15(19)11-7-4-5-8-13(11)17-16(12)20/h4-5,7-8H,2-3,6,9-10H2,1H3,(H2,17,19,20).
What are the key properties of pentyl 2-(4-hydroxy-2-oxo-1H-quinolin-3-yl)acetate?
pentyl 2-(4-hydroxy-2-oxo-1H-quinolin-3-yl)acetate has a molecular weight of 289.33 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-(4-hydroxy-2-oxo-1H-quinolin-3-yl)acetate is sourced from PubChem (CID 54692912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).