3,3-dimethylbutyl 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoate

C19H27NO4 — CID 78858511

IUPAC3,3-dimethylbutyl 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoate
SMILESCC(C)(C)CCOC(=O)CCCOc1ccc2c(c1)CCC(=O)N2
InChIInChI=1S/C19H27NO4/c1-19(2,3)10-12-24-18(22)5-4-11-23-15-7-8-16-14(13-15)6-9-17(21)20-16/h7-8,13H,4-6,9-12H2,1-3H3,(H,20,21)
InChIKeyVTWAWGSJLSSCIZ-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.71
Rot. Bonds7

About 3,3-dimethylbutyl 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoate

3,3-dimethylbutyl 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoate (PubChem CID 78858511) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is 3,3-dimethylbutyl 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoate.

Molecular Properties

Compound Name3,3-dimethylbutyl 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoate
PubChem CID78858511
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name3,3-dimethylbutyl 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoate
SMILESCC(C)(C)CCOC(=O)CCCOc1ccc2c(c1)CCC(=O)N2
InChIInChI=1S/C19H27NO4/c1-19(2,3)10-12-24-18(22)5-4-11-23-15-7-8-16-14(13-15)6-9-17(21)20-16/h7-8,13H,4-6,9-12H2,1-3H3,(H,20,21)
InChIKeyVTWAWGSJLSSCIZ-UHFFFAOYSA-N
XLogP3.71
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,3-dimethylbutyl 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoate
CID 13109798
5-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]pentanehydrazide
CID 63576665
N-hydroxy-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide
CID 86580849
2-methyl-2-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]butanoic acid
CID 119199653
6-pentoxy-3,4-dihydro-1H-quinolin-2-one
CID 42598028
N-[2-(methylamino)ethyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide;hydrochloride
CID 119501892
6-(5-oxo-5-piperazin-1-ylpentoxy)-3,4-dihydro-1H-quinolin-2-one
CID 70505703
3-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]butanoic acid
CID 119221434
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) hexanoate
CID 47140803
methyl 2-amino-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoate
CID 63039322
N-methyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]-N-(2-phenoxyethyl)butanamide
CID 31905955
6-[4-(1,4-diazepan-1-yl)-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
CID 119416167

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutyl 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoate?
The IUPAC name of 3,3-dimethylbutyl 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoate (CID 78858511) is 3,3-dimethylbutyl 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoate.
What is the SMILES notation for 3,3-dimethylbutyl 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoate?
The canonical SMILES for 3,3-dimethylbutyl 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoate is CC(C)(C)CCOC(=O)CCCOc1ccc2c(c1)CCC(=O)N2.
What is the InChIKey of 3,3-dimethylbutyl 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoate?
The InChIKey is VTWAWGSJLSSCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4/c1-19(2,3)10-12-24-18(22)5-4-11-23-15-7-8-16-14(13-15)6-9-17(21)20-16/h7-8,13H,4-6,9-12H2,1-3H3,(H,20,21).
What are the key properties of 3,3-dimethylbutyl 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoate?
3,3-dimethylbutyl 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoate has a molecular weight of 333.43 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutyl 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoate is sourced from PubChem (CID 78858511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).