1-(4-ethoxybutanoyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid

C16H21NO4 — CID 78979818

IUPAC1-(4-ethoxybutanoyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid
SMILESCCOCCCC(=O)N1CCCc2c(C(=O)O)cccc21
InChIInChI=1S/C16H21NO4/c1-2-21-11-5-9-15(18)17-10-4-7-12-13(16(19)20)6-3-8-14(12)17/h3,6,8H,2,4-5,7,9-11H2,1H3,(H,19,20)
InChIKeyVRELDVLJBWBVLY-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.48
Rot. Bonds6

About 1-(4-ethoxybutanoyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid

1-(4-ethoxybutanoyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid (PubChem CID 78979818) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-(4-ethoxybutanoyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid.

Molecular Properties

Compound Name1-(4-ethoxybutanoyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid
PubChem CID78979818
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name1-(4-ethoxybutanoyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid
SMILESCCOCCCC(=O)N1CCCc2c(C(=O)O)cccc21
InChIInChI=1S/C16H21NO4/c1-2-21-11-5-9-15(18)17-10-4-7-12-13(16(19)20)6-3-8-14(12)17/h3,6,8H,2,4-5,7,9-11H2,1H3,(H,19,20)
InChIKeyVRELDVLJBWBVLY-UHFFFAOYSA-N
XLogP2.48
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.48
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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Related Compounds

N-[1-(4-ethoxybutanoyl)-3,4-dihydro-2H-quinolin-5-yl]-4-fluorobenzamide
CID 55977616
1-(3-methoxy-3-methylbutanoyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 103018301
1-(2-propan-2-ylsulfanylacetyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 60831334
1-[2-(propan-2-ylamino)acetyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 61161658
1-(2-propoxyethyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 106454610
1-[(2S,3S)-2-amino-3-methylpentanoyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 61159737
1-[2-(azetidin-3-yl)acetyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 64611406
1-(cyclopentanecarbonyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 45382581
1-[2-[(2-aminoacetyl)amino]acetyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 61162245
1-(cyclobutylmethylcarbamoyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 61199124
1-[2-(cyclopropylmethoxy)acetyl]-3,4-dihydro-2H-quinoline-5-carboxamide
CID 78884754
1-(cyclohexanecarbonyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 45382534

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxybutanoyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid?
The IUPAC name of 1-(4-ethoxybutanoyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid (CID 78979818) is 1-(4-ethoxybutanoyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid.
What is the SMILES notation for 1-(4-ethoxybutanoyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid?
The canonical SMILES for 1-(4-ethoxybutanoyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid is CCOCCCC(=O)N1CCCc2c(C(=O)O)cccc21.
What is the InChIKey of 1-(4-ethoxybutanoyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid?
The InChIKey is VRELDVLJBWBVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-2-21-11-5-9-15(18)17-10-4-7-12-13(16(19)20)6-3-8-14(12)17/h3,6,8H,2,4-5,7,9-11H2,1H3,(H,19,20).
What are the key properties of 1-(4-ethoxybutanoyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid?
1-(4-ethoxybutanoyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxybutanoyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid is sourced from PubChem (CID 78979818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).