6-butyl-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylic acid

C22H23NO5 — CID 140877925

IUPAC6-butyl-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylic acid
SMILESCCCCc1cc2c(=O)c(C(=O)O)c[nH]c2cc1OCCOc1ccccc1
InChIInChI=1S/C22H23NO5/c1-2-3-7-15-12-17-19(23-14-18(21(17)24)22(25)26)13-20(15)28-11-10-27-16-8-5-4-6-9-16/h4-6,8-9,12-14H,2-3,7,10-11H2,1H3,(H,23,24)(H,25,26)
InChIKeyJIXCYVZBSQHJJL-UHFFFAOYSA-N
MW381.43 g/mol
LogP4.03
Rot. Bonds9

About 6-butyl-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylic acid

6-butyl-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylic acid (PubChem CID 140877925) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is 6-butyl-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-butyl-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylic acid
PubChem CID140877925
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name6-butyl-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylic acid
SMILESCCCCc1cc2c(=O)c(C(=O)O)c[nH]c2cc1OCCOc1ccccc1
InChIInChI=1S/C22H23NO5/c1-2-3-7-15-12-17-19(23-14-18(21(17)24)22(25)26)13-20(15)28-11-10-27-16-8-5-4-6-9-16/h4-6,8-9,12-14H,2-3,7,10-11H2,1H3,(H,23,24)(H,25,26)
InChIKeyJIXCYVZBSQHJJL-UHFFFAOYSA-N
XLogP4.03
TPSA88.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 6-butyl-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylic acid?
The IUPAC name of 6-butyl-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylic acid (CID 140877925) is 6-butyl-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 6-butyl-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 6-butyl-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylic acid is CCCCc1cc2c(=O)c(C(=O)O)c[nH]c2cc1OCCOc1ccccc1.
What is the InChIKey of 6-butyl-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylic acid?
The InChIKey is JIXCYVZBSQHJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5/c1-2-3-7-15-12-17-19(23-14-18(21(17)24)22(25)26)13-20(15)28-11-10-27-16-8-5-4-6-9-16/h4-6,8-9,12-14H,2-3,7,10-11H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 6-butyl-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylic acid?
6-butyl-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylic acid has a molecular weight of 381.43 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 140877925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).