1-octyl-4-oxoquinoline-3-carboxylic acid

C18H23NO3 — CID 142567536

IUPAC1-octyl-4-oxoquinoline-3-carboxylic acid
SMILESCCCCCCCCn1cc(C(=O)O)c(=O)c2ccccc21
InChIInChI=1S/C18H23NO3/c1-2-3-4-5-6-9-12-19-13-15(18(21)22)17(20)14-10-7-8-11-16(14)19/h7-8,10-11,13H,2-6,9,12H2,1H3,(H,21,22)
InChIKeyXROUDXFFYSRNRQ-UHFFFAOYSA-N
MW301.39 g/mol
LogP4.06
Rot. Bonds8

About 1-octyl-4-oxoquinoline-3-carboxylic acid

1-octyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 142567536) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-octyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-octyl-4-oxoquinoline-3-carboxylic acid
PubChem CID142567536
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name1-octyl-4-oxoquinoline-3-carboxylic acid
SMILESCCCCCCCCn1cc(C(=O)O)c(=O)c2ccccc21
InChIInChI=1S/C18H23NO3/c1-2-3-4-5-6-9-12-19-13-15(18(21)22)17(20)14-10-7-8-11-16(14)19/h7-8,10-11,13H,2-6,9,12H2,1H3,(H,21,22)
InChIKeyXROUDXFFYSRNRQ-UHFFFAOYSA-N
XLogP4.06
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 54.06
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 1-octyl-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-octyl-4-oxoquinoline-3-carboxylic acid (CID 142567536) is 1-octyl-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-octyl-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-octyl-4-oxoquinoline-3-carboxylic acid is CCCCCCCCn1cc(C(=O)O)c(=O)c2ccccc21.
What is the InChIKey of 1-octyl-4-oxoquinoline-3-carboxylic acid?
The InChIKey is XROUDXFFYSRNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-2-3-4-5-6-9-12-19-13-15(18(21)22)17(20)14-10-7-8-11-16(14)19/h7-8,10-11,13H,2-6,9,12H2,1H3,(H,21,22).
What are the key properties of 1-octyl-4-oxoquinoline-3-carboxylic acid?
1-octyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 301.39 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 142567536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).