6-butyl-4-oxo-7-phenylmethoxy-1H-quinoline-3-carboxylic acid

C21H21NO4 — CID 3024254

IUPAC6-butyl-4-oxo-7-phenylmethoxy-1H-quinoline-3-carboxylic acid
SMILESCCCCc1cc2c(=O)c(C(=O)O)c[nH]c2cc1OCc1ccccc1
InChIInChI=1S/C21H21NO4/c1-2-3-9-15-10-16-18(22-12-17(20(16)23)21(24)25)11-19(15)26-13-14-7-5-4-6-8-14/h4-8,10-12H,2-3,9,13H2,1H3,(H,22,23)(H,24,25)
InChIKeyRJKIJUZPBRQEJU-UHFFFAOYSA-N
MW351.40 g/mol
LogP4.15
Rot. Bonds7

About 6-butyl-4-oxo-7-phenylmethoxy-1H-quinoline-3-carboxylic acid

6-butyl-4-oxo-7-phenylmethoxy-1H-quinoline-3-carboxylic acid (PubChem CID 3024254) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 6-butyl-4-oxo-7-phenylmethoxy-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-butyl-4-oxo-7-phenylmethoxy-1H-quinoline-3-carboxylic acid
PubChem CID3024254
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name6-butyl-4-oxo-7-phenylmethoxy-1H-quinoline-3-carboxylic acid
SMILESCCCCc1cc2c(=O)c(C(=O)O)c[nH]c2cc1OCc1ccccc1
InChIInChI=1S/C21H21NO4/c1-2-3-9-15-10-16-18(22-12-17(20(16)23)21(24)25)11-19(15)26-13-14-7-5-4-6-8-14/h4-8,10-12H,2-3,9,13H2,1H3,(H,22,23)(H,24,25)
InChIKeyRJKIJUZPBRQEJU-UHFFFAOYSA-N
XLogP4.15
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Elvitegravir
CID 5277135
Nequinate
CID 26383
1-(4-Methoxybenzyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
CID 1476756
Xanthylium, 3,6-bis(ethylamino)-9-[2-(methoxycarbonyl)phenyl]-2,7-dimethyl-, molybdatesilicate
CID 3086031
6-Butyl-4-hydroxy-3-methoxycarbonyl-7-beta-phenoxyethoxyquinoline
CID 193550
(R)-6-(3-chloro-2-fluorobenzyl)-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
CID 44219916
6-butyl-3-ethyl-2-methyl-7-(2-phenoxyethoxy)-1H-quinolin-4-one
CID 56925542
6-butyl-3-iodo-2-methyl-7-(2-phenoxyethoxy)-1H-quinolin-4-one
CID 56925756
ethyl 6-butyl-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate
CID 132553883
methyl 6-bromo-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate
CID 134603736
methyl 4-oxo-6-pentyl-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate
CID 140877888
methyl 6-ethyl-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate
CID 140877891

Frequently Asked Questions

What is the IUPAC name of 6-butyl-4-oxo-7-phenylmethoxy-1H-quinoline-3-carboxylic acid?
The IUPAC name of 6-butyl-4-oxo-7-phenylmethoxy-1H-quinoline-3-carboxylic acid (CID 3024254) is 6-butyl-4-oxo-7-phenylmethoxy-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 6-butyl-4-oxo-7-phenylmethoxy-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 6-butyl-4-oxo-7-phenylmethoxy-1H-quinoline-3-carboxylic acid is CCCCc1cc2c(=O)c(C(=O)O)c[nH]c2cc1OCc1ccccc1.
What is the InChIKey of 6-butyl-4-oxo-7-phenylmethoxy-1H-quinoline-3-carboxylic acid?
The InChIKey is RJKIJUZPBRQEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-2-3-9-15-10-16-18(22-12-17(20(16)23)21(24)25)11-19(15)26-13-14-7-5-4-6-8-14/h4-8,10-12H,2-3,9,13H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 6-butyl-4-oxo-7-phenylmethoxy-1H-quinoline-3-carboxylic acid?
6-butyl-4-oxo-7-phenylmethoxy-1H-quinoline-3-carboxylic acid has a molecular weight of 351.40 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-4-oxo-7-phenylmethoxy-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 3024254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).