6-acetyloxy-7-ethoxy-1-ethyl-4-oxoquinoline-3-carboxylic acid

C16H17NO6 — CID 12873148

IUPAC6-acetyloxy-7-ethoxy-1-ethyl-4-oxoquinoline-3-carboxylic acid
SMILESCCOc1cc2c(cc1OC(C)=O)c(=O)c(C(=O)O)cn2CC
InChIInChI=1S/C16H17NO6/c1-4-17-8-11(16(20)21)15(19)10-6-14(23-9(3)18)13(22-5-2)7-12(10)17/h6-8H,4-5H2,1-3H3,(H,20,21)
InChIKeyOHLVYNNKXVGDAZ-UHFFFAOYSA-N
MW319.31 g/mol
LogP2.04
Rot. Bonds5

About 6-acetyloxy-7-ethoxy-1-ethyl-4-oxoquinoline-3-carboxylic acid

6-acetyloxy-7-ethoxy-1-ethyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 12873148) has the molecular formula C16H17NO6 and a molecular weight of 319.31 g/mol. Its IUPAC name is 6-acetyloxy-7-ethoxy-1-ethyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-acetyloxy-7-ethoxy-1-ethyl-4-oxoquinoline-3-carboxylic acid
PubChem CID12873148
Molecular FormulaC16H17NO6
Molecular Weight319.31 g/mol
Exact Mass319.11
IUPAC Name6-acetyloxy-7-ethoxy-1-ethyl-4-oxoquinoline-3-carboxylic acid
SMILESCCOc1cc2c(cc1OC(C)=O)c(=O)c(C(=O)O)cn2CC
InChIInChI=1S/C16H17NO6/c1-4-17-8-11(16(20)21)15(19)10-6-14(23-9(3)18)13(22-5-2)7-12(10)17/h6-8H,4-5H2,1-3H3,(H,20,21)
InChIKeyOHLVYNNKXVGDAZ-UHFFFAOYSA-N
XLogP2.04
TPSA94.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxoquinoline-3-carboxylic acid
CID 90373650
7-ethoxy-6-methoxy-1-methyl-4-oxoquinoline-3-carboxylic acid
CID 15675271
ethyl 6-ethoxy-1-ethyl-7-fluoro-4-oxoquinoline-3-carboxylate
CID 744481
7-[2-(dimethylamino)ethoxy]-1-ethyl-6-iodo-4-oxoquinoline-3-carboxylic acid
CID 59617644
1-ethyl-7-fluoro-6-iodo-4-oxoquinoline-3-carboxylic acid
CID 68795840
5-ethyl-8-oxo-1H-imidazo[4,5-g]quinoline-7-carboxylic acid
CID 14494846
7-bromo-1-ethyl-4-oxoquinoline-3-carboxylic acid
CID 50877261
1-ethyl-6-fluoro-7-(hydroxyamino)-4-oxoquinoline-3-carboxylic acid
CID 14148324
1-cyclopropyl-7-ethoxy-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 175055513
7-(1-cyano-2-ethoxy-2-oxoethyl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 16639249
1-ethyl-4-oxo-6,7-di(piperazin-1-yl)quinoline-3-carboxylic acid
CID 15797326
7-ethoxy-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 171060805

Frequently Asked Questions

What is the IUPAC name of 6-acetyloxy-7-ethoxy-1-ethyl-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 6-acetyloxy-7-ethoxy-1-ethyl-4-oxoquinoline-3-carboxylic acid (CID 12873148) is 6-acetyloxy-7-ethoxy-1-ethyl-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-acetyloxy-7-ethoxy-1-ethyl-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 6-acetyloxy-7-ethoxy-1-ethyl-4-oxoquinoline-3-carboxylic acid is CCOc1cc2c(cc1OC(C)=O)c(=O)c(C(=O)O)cn2CC.
What is the InChIKey of 6-acetyloxy-7-ethoxy-1-ethyl-4-oxoquinoline-3-carboxylic acid?
The InChIKey is OHLVYNNKXVGDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO6/c1-4-17-8-11(16(20)21)15(19)10-6-14(23-9(3)18)13(22-5-2)7-12(10)17/h6-8H,4-5H2,1-3H3,(H,20,21).
What are the key properties of 6-acetyloxy-7-ethoxy-1-ethyl-4-oxoquinoline-3-carboxylic acid?
6-acetyloxy-7-ethoxy-1-ethyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 319.31 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyloxy-7-ethoxy-1-ethyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 12873148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).