8-methyl-2-(4-pentoxyphenyl)quinoline-4-carboxylic acid

C22H23NO3 — CID 7139668

IUPAC8-methyl-2-(4-pentoxyphenyl)quinoline-4-carboxylic acid
SMILESCCCCCOc1ccc(-c2cc(C(=O)O)c3cccc(C)c3n2)cc1
InChIInChI=1S/C22H23NO3/c1-3-4-5-13-26-17-11-9-16(10-12-17)20-14-19(22(24)25)18-8-6-7-15(2)21(18)23-20/h6-12,14H,3-5,13H2,1-2H3,(H,24,25)
InChIKeyBOATVKHQXYPIQP-UHFFFAOYSA-N
MW349.43 g/mol
LogP5.48
Rot. Bonds7

About 8-methyl-2-(4-pentoxyphenyl)quinoline-4-carboxylic acid

8-methyl-2-(4-pentoxyphenyl)quinoline-4-carboxylic acid (PubChem CID 7139668) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is 8-methyl-2-(4-pentoxyphenyl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name8-methyl-2-(4-pentoxyphenyl)quinoline-4-carboxylic acid
PubChem CID7139668
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name8-methyl-2-(4-pentoxyphenyl)quinoline-4-carboxylic acid
SMILESCCCCCOc1ccc(-c2cc(C(=O)O)c3cccc(C)c3n2)cc1
InChIInChI=1S/C22H23NO3/c1-3-4-5-13-26-17-11-9-16(10-12-17)20-14-19(22(24)25)18-8-6-7-15(2)21(18)23-20/h6-12,14H,3-5,13H2,1-2H3,(H,24,25)
InChIKeyBOATVKHQXYPIQP-UHFFFAOYSA-N
XLogP5.48
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.43
LogP ≤ 55.48
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

2-(4-butoxyphenyl)-6,8-dimethylquinoline-4-carboxylic acid
CID 25218882
2-(3-methoxy-4-pentoxyphenyl)-8-methylquinoline-4-carboxylic acid
CID 7139672
2-(3,4-diethoxyphenyl)-8-methylquinoline-4-carboxylic acid
CID 7139654
8-methyl-2-(4-phenylmethoxyphenyl)quinoline-4-carboxylate
CID 7139650
2-[4-(4-butoxyphenyl)phenyl]-6-iodoquinoline-4-carboxylic acid
CID 170148625
2-(3,4-dichlorophenyl)-8-methylquinoline-4-carboxylic acid
CID 5202236
8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate
CID 4746270
2-heptoxy-3-methylbenzoic acid
CID 54560597
8-ethyl-2-(4-ethylphenyl)quinoline-4-carboxylic acid
CID 3910389
2-(4-ethylphenyl)-8-methylquinoline-4-carboxylate
CID 6975057
2-(4-decoxyphenyl)benzoic acid
CID 19898368
(4-methylphenyl) 2-(4-chlorophenyl)-8-methylquinoline-4-carboxylate
CID 5159721

Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-(4-pentoxyphenyl)quinoline-4-carboxylic acid?
The IUPAC name of 8-methyl-2-(4-pentoxyphenyl)quinoline-4-carboxylic acid (CID 7139668) is 8-methyl-2-(4-pentoxyphenyl)quinoline-4-carboxylic acid.
What is the SMILES notation for 8-methyl-2-(4-pentoxyphenyl)quinoline-4-carboxylic acid?
The canonical SMILES for 8-methyl-2-(4-pentoxyphenyl)quinoline-4-carboxylic acid is CCCCCOc1ccc(-c2cc(C(=O)O)c3cccc(C)c3n2)cc1.
What is the InChIKey of 8-methyl-2-(4-pentoxyphenyl)quinoline-4-carboxylic acid?
The InChIKey is BOATVKHQXYPIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3/c1-3-4-5-13-26-17-11-9-16(10-12-17)20-14-19(22(24)25)18-8-6-7-15(2)21(18)23-20/h6-12,14H,3-5,13H2,1-2H3,(H,24,25).
What are the key properties of 8-methyl-2-(4-pentoxyphenyl)quinoline-4-carboxylic acid?
8-methyl-2-(4-pentoxyphenyl)quinoline-4-carboxylic acid has a molecular weight of 349.43 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-(4-pentoxyphenyl)quinoline-4-carboxylic acid is sourced from PubChem (CID 7139668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).