pentyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate

C17H21NO3 — CID 11492986

IUPACpentyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate
SMILESCCCCCOC(=O)c1c[nH]c2ccc(CC)cc2c1=O
InChIInChI=1S/C17H21NO3/c1-3-5-6-9-21-17(20)14-11-18-15-8-7-12(4-2)10-13(15)16(14)19/h7-8,10-11H,3-6,9H2,1-2H3,(H,18,19)
InChIKeyDEHHQRSKBIBSBX-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.44
Rot. Bonds6

About pentyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate

pentyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 11492986) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is pentyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namepentyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate
PubChem CID11492986
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Namepentyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate
SMILESCCCCCOC(=O)c1c[nH]c2ccc(CC)cc2c1=O
InChIInChI=1S/C17H21NO3/c1-3-5-6-9-21-17(20)14-11-18-15-8-7-12(4-2)10-13(15)16(14)19/h7-8,10-11H,3-6,9H2,1-2H3,(H,18,19)
InChIKeyDEHHQRSKBIBSBX-UHFFFAOYSA-N
XLogP3.44
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 6-ethyl-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of pentyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate (CID 11492986) is pentyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for pentyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for pentyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate is CCCCCOC(=O)c1c[nH]c2ccc(CC)cc2c1=O.
What is the InChIKey of pentyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is DEHHQRSKBIBSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-3-5-6-9-21-17(20)14-11-18-15-8-7-12(4-2)10-13(15)16(14)19/h7-8,10-11H,3-6,9H2,1-2H3,(H,18,19).
What are the key properties of pentyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate?
pentyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 11492986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).