6-butan-2-yl-2-(4-methoxy-3-methylphenyl)quinoline-4-carboxylic acid

C22H23NO3 — CID 4023942

IUPAC6-butan-2-yl-2-(4-methoxy-3-methylphenyl)quinoline-4-carboxylic acid
SMILESCCC(C)c1ccc2nc(-c3ccc(OC)c(C)c3)cc(C(=O)O)c2c1
InChIInChI=1S/C22H23NO3/c1-5-13(2)15-6-8-19-17(11-15)18(22(24)25)12-20(23-19)16-7-9-21(26-4)14(3)10-16/h6-13H,5H2,1-4H3,(H,24,25)
InChIKeyJAECCINCIHUFDS-UHFFFAOYSA-N
MW349.43 g/mol
LogP5.43
Rot. Bonds5

About 6-butan-2-yl-2-(4-methoxy-3-methylphenyl)quinoline-4-carboxylic acid

6-butan-2-yl-2-(4-methoxy-3-methylphenyl)quinoline-4-carboxylic acid (PubChem CID 4023942) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is 6-butan-2-yl-2-(4-methoxy-3-methylphenyl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-butan-2-yl-2-(4-methoxy-3-methylphenyl)quinoline-4-carboxylic acid
PubChem CID4023942
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name6-butan-2-yl-2-(4-methoxy-3-methylphenyl)quinoline-4-carboxylic acid
SMILESCCC(C)c1ccc2nc(-c3ccc(OC)c(C)c3)cc(C(=O)O)c2c1
InChIInChI=1S/C22H23NO3/c1-5-13(2)15-6-8-19-17(11-15)18(22(24)25)12-20(23-19)16-7-9-21(26-4)14(3)10-16/h6-13H,5H2,1-4H3,(H,24,25)
InChIKeyJAECCINCIHUFDS-UHFFFAOYSA-N
XLogP5.43
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.43
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-butan-2-yl-2-(3,4-dimethoxyphenyl)quinoline-4-carboxylic acid
CID 3384731
6-butan-2-yl-2-phenylquinoline-4-carboxylic acid
CID 5183220
6-butan-2-yl-4-methoxyquinoline-2-carboxylic acid
CID 102941998
2-(4-butan-2-ylphenyl)quinoline-4-carboxylic acid
CID 3796863
2-(3-fluoro-4-methoxyphenyl)-6-methylquinoline-4-carboxylic acid
CID 3492969
6-chloro-2-(3-chloro-4-methoxyphenyl)quinoline-4-carboxylic acid
CID 3321960
2-(3-chloro-4-methoxyphenyl)-6-ethoxyquinoline-4-carboxylic acid
CID 3925337
6,7-dimethoxy-2-(4-methylphenyl)quinoline-4-carboxylic acid
CID 18073657
2-(3,4-dichlorophenyl)-6,7-dimethoxyquinoline-4-carboxylic acid
CID 134913947
2-(5-chloro-2-methoxyphenyl)-6-propan-2-ylquinoline-4-carboxylic acid
CID 3441823
2-(3,4-dimethoxyphenyl)-6-methylquinoline-4-carboxylate
CID 4745196
2-(3,4-dimethylphenyl)-6-methyl-N-propan-2-ylquinoline-4-carboxamide
CID 42749696

Frequently Asked Questions

What is the IUPAC name of 6-butan-2-yl-2-(4-methoxy-3-methylphenyl)quinoline-4-carboxylic acid?
The IUPAC name of 6-butan-2-yl-2-(4-methoxy-3-methylphenyl)quinoline-4-carboxylic acid (CID 4023942) is 6-butan-2-yl-2-(4-methoxy-3-methylphenyl)quinoline-4-carboxylic acid.
What is the SMILES notation for 6-butan-2-yl-2-(4-methoxy-3-methylphenyl)quinoline-4-carboxylic acid?
The canonical SMILES for 6-butan-2-yl-2-(4-methoxy-3-methylphenyl)quinoline-4-carboxylic acid is CCC(C)c1ccc2nc(-c3ccc(OC)c(C)c3)cc(C(=O)O)c2c1.
What is the InChIKey of 6-butan-2-yl-2-(4-methoxy-3-methylphenyl)quinoline-4-carboxylic acid?
The InChIKey is JAECCINCIHUFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3/c1-5-13(2)15-6-8-19-17(11-15)18(22(24)25)12-20(23-19)16-7-9-21(26-4)14(3)10-16/h6-13H,5H2,1-4H3,(H,24,25).
What are the key properties of 6-butan-2-yl-2-(4-methoxy-3-methylphenyl)quinoline-4-carboxylic acid?
6-butan-2-yl-2-(4-methoxy-3-methylphenyl)quinoline-4-carboxylic acid has a molecular weight of 349.43 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-yl-2-(4-methoxy-3-methylphenyl)quinoline-4-carboxylic acid is sourced from PubChem (CID 4023942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).