6-butan-2-yl-2-(3,4-dimethoxyphenyl)quinoline-4-carboxylic acid

C22H23NO4 — CID 3384731

IUPAC6-butan-2-yl-2-(3,4-dimethoxyphenyl)quinoline-4-carboxylic acid
SMILESCCC(C)c1ccc2nc(-c3ccc(OC)c(OC)c3)cc(C(=O)O)c2c1
InChIInChI=1S/C22H23NO4/c1-5-13(2)14-6-8-18-16(10-14)17(22(24)25)12-19(23-18)15-7-9-20(26-3)21(11-15)27-4/h6-13H,5H2,1-4H3,(H,24,25)
InChIKeyDNKDLJANMYEYGQ-UHFFFAOYSA-N
MW365.43 g/mol
LogP5.13
Rot. Bonds6

About 6-butan-2-yl-2-(3,4-dimethoxyphenyl)quinoline-4-carboxylic acid

6-butan-2-yl-2-(3,4-dimethoxyphenyl)quinoline-4-carboxylic acid (PubChem CID 3384731) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is 6-butan-2-yl-2-(3,4-dimethoxyphenyl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-butan-2-yl-2-(3,4-dimethoxyphenyl)quinoline-4-carboxylic acid
PubChem CID3384731
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name6-butan-2-yl-2-(3,4-dimethoxyphenyl)quinoline-4-carboxylic acid
SMILESCCC(C)c1ccc2nc(-c3ccc(OC)c(OC)c3)cc(C(=O)O)c2c1
InChIInChI=1S/C22H23NO4/c1-5-13(2)14-6-8-18-16(10-14)17(22(24)25)12-19(23-18)15-7-9-20(26-3)21(11-15)27-4/h6-13H,5H2,1-4H3,(H,24,25)
InChIKeyDNKDLJANMYEYGQ-UHFFFAOYSA-N
XLogP5.13
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.43
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-butan-2-yl-2-(4-methoxy-3-methylphenyl)quinoline-4-carboxylic acid
CID 4023942
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-(3,4-dimethoxyphenyl)-6-methylquinoline-4-carboxylate
CID 4745196
6-chloro-2-(3-chloro-4-methoxyphenyl)quinoline-4-carboxylic acid
CID 3321960
2-(3,4-dichlorophenyl)-6,7-dimethoxyquinoline-4-carboxylic acid
CID 134913947
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-fluoro-4-methoxyphenyl)-6-methylquinoline-4-carboxylic acid
CID 3492969
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 2693430
4-butan-2-yl-1,2-dimethoxybenzene
CID 54391207

Frequently Asked Questions

What is the IUPAC name of 6-butan-2-yl-2-(3,4-dimethoxyphenyl)quinoline-4-carboxylic acid?
The IUPAC name of 6-butan-2-yl-2-(3,4-dimethoxyphenyl)quinoline-4-carboxylic acid (CID 3384731) is 6-butan-2-yl-2-(3,4-dimethoxyphenyl)quinoline-4-carboxylic acid.
What is the SMILES notation for 6-butan-2-yl-2-(3,4-dimethoxyphenyl)quinoline-4-carboxylic acid?
The canonical SMILES for 6-butan-2-yl-2-(3,4-dimethoxyphenyl)quinoline-4-carboxylic acid is CCC(C)c1ccc2nc(-c3ccc(OC)c(OC)c3)cc(C(=O)O)c2c1.
What is the InChIKey of 6-butan-2-yl-2-(3,4-dimethoxyphenyl)quinoline-4-carboxylic acid?
The InChIKey is DNKDLJANMYEYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4/c1-5-13(2)14-6-8-18-16(10-14)17(22(24)25)12-19(23-18)15-7-9-20(26-3)21(11-15)27-4/h6-13H,5H2,1-4H3,(H,24,25).
What are the key properties of 6-butan-2-yl-2-(3,4-dimethoxyphenyl)quinoline-4-carboxylic acid?
6-butan-2-yl-2-(3,4-dimethoxyphenyl)quinoline-4-carboxylic acid has a molecular weight of 365.43 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-yl-2-(3,4-dimethoxyphenyl)quinoline-4-carboxylic acid is sourced from PubChem (CID 3384731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).