ethyl 2,4-dioxo-1-pentylquinoline-3-carboxylate

C17H21NO4 — CID 10380244

IUPACethyl 2,4-dioxo-1-pentylquinoline-3-carboxylate
SMILESCCCCCN1C(=O)C(C(=O)OCC)C(=O)c2ccccc21
InChIInChI=1S/C17H21NO4/c1-3-5-8-11-18-13-10-7-6-9-12(13)15(19)14(16(18)20)17(21)22-4-2/h6-7,9-10,14H,3-5,8,11H2,1-2H3
InChIKeyGFUMROLOWFCBJM-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.59
Rot. Bonds6

About ethyl 2,4-dioxo-1-pentylquinoline-3-carboxylate

ethyl 2,4-dioxo-1-pentylquinoline-3-carboxylate (PubChem CID 10380244) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is ethyl 2,4-dioxo-1-pentylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dioxo-1-pentylquinoline-3-carboxylate
PubChem CID10380244
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Nameethyl 2,4-dioxo-1-pentylquinoline-3-carboxylate
SMILESCCCCCN1C(=O)C(C(=O)OCC)C(=O)c2ccccc21
InChIInChI=1S/C17H21NO4/c1-3-5-8-11-18-13-10-7-6-9-12(13)15(19)14(16(18)20)17(21)22-4-2/h6-7,9-10,14H,3-5,8,11H2,1-2H3
InChIKeyGFUMROLOWFCBJM-UHFFFAOYSA-N
XLogP2.59
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-acetyl-1-butylquinoline-2,4-dione
CID 172882981
(3R)-1-ethyl-2,4-dioxoquinoline-3-carboxylate
CID 7020698
ethyl 4-(2,4-dioxoquinolin-1-yl)butanoate
CID 139237459
ethyl 4-(4-ethoxy-4-oxobutyl)-3-oxo-1,4-benzoxazine-2-carboxylate
CID 101261137
ethyl 5-chloro-1-methyl-2,4-dioxoquinoline-3-carboxylate
CID 74222338
1-butyl-3-methyl-4,1-benzoxazepine-2,5-dione
CID 10354602
(2-oxo-1-pentyl-3H-indol-3-yl)carbamic acid
CID 69107894
3-acetyl-1-benzylquinoline-2,4-dione
CID 172882979
2-methyl-4-pentyl-1,4-benzoxazin-3-one
CID 117007341
ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
CID 70138302
ethyl 2-methyl-1,4-dioxo-3H-isoquinoline-3-carboxylate
CID 16640024
ethyl 2-[5-(1-hexyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 3305454

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dioxo-1-pentylquinoline-3-carboxylate?
The IUPAC name of ethyl 2,4-dioxo-1-pentylquinoline-3-carboxylate (CID 10380244) is ethyl 2,4-dioxo-1-pentylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dioxo-1-pentylquinoline-3-carboxylate?
The canonical SMILES for ethyl 2,4-dioxo-1-pentylquinoline-3-carboxylate is CCCCCN1C(=O)C(C(=O)OCC)C(=O)c2ccccc21.
What is the InChIKey of ethyl 2,4-dioxo-1-pentylquinoline-3-carboxylate?
The InChIKey is GFUMROLOWFCBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-3-5-8-11-18-13-10-7-6-9-12(13)15(19)14(16(18)20)17(21)22-4-2/h6-7,9-10,14H,3-5,8,11H2,1-2H3.
What are the key properties of ethyl 2,4-dioxo-1-pentylquinoline-3-carboxylate?
ethyl 2,4-dioxo-1-pentylquinoline-3-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dioxo-1-pentylquinoline-3-carboxylate is sourced from PubChem (CID 10380244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).