6-(3-hydroxypropyl)-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylic acid

C22H23NO6 — CID 69111148

IUPAC6-(3-hydroxypropyl)-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylic acid
SMILESCOc1cc(-c2cc(C(=O)O)c3cc(CCCO)ccc3n2)cc(OC)c1OC
InChIInChI=1S/C22H23NO6/c1-27-19-10-14(11-20(28-2)21(19)29-3)18-12-16(22(25)26)15-9-13(5-4-8-24)6-7-17(15)23-18/h6-7,9-12,24H,4-5,8H2,1-3H3,(H,25,26)
InChIKeyLTTIPMCVBRVHFH-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.55
Rot. Bonds8

About 6-(3-hydroxypropyl)-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylic acid

6-(3-hydroxypropyl)-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylic acid (PubChem CID 69111148) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is 6-(3-hydroxypropyl)-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-(3-hydroxypropyl)-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylic acid
PubChem CID69111148
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Name6-(3-hydroxypropyl)-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylic acid
SMILESCOc1cc(-c2cc(C(=O)O)c3cc(CCCO)ccc3n2)cc(OC)c1OC
InChIInChI=1S/C22H23NO6/c1-27-19-10-14(11-20(28-2)21(19)29-3)18-12-16(22(25)26)15-9-13(5-4-8-24)6-7-17(15)23-18/h6-7,9-12,24H,4-5,8H2,1-3H3,(H,25,26)
InChIKeyLTTIPMCVBRVHFH-UHFFFAOYSA-N
XLogP3.55
TPSA98.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-(3-hydroxyprop-1-ynyl)-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylic acid
CID 69111128
3-[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]propan-1-ol
CID 18674989
6-butyl-2-(4-methylphenyl)quinoline-4-carboxylic acid
CID 3996403
1-[2-[4-[4-(3-hydroxypropyl)phenyl]phenyl]-6-methoxyquinolin-4-yl]ethanone
CID 145465271
2-methoxyethyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 32773013
6-butyl-2-(4-propan-2-ylphenyl)quinoline-4-carboxylic acid
CID 5129375
benzyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 2366983
6,7-dimethoxy-2-thiophen-3-ylquinoline-4-carboxylic acid
CID 18073660
6,7-dimethoxy-2-(4-methylphenyl)quinoline-4-carboxylic acid
CID 18073657
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 23771017
6-ethyl-2-(5-fluoro-2-methoxyphenyl)quinoline-4-carboxylic acid
CID 4538129
N-[(3,5-dimethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
CID 46098754

Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroxypropyl)-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylic acid?
The IUPAC name of 6-(3-hydroxypropyl)-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylic acid (CID 69111148) is 6-(3-hydroxypropyl)-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylic acid.
What is the SMILES notation for 6-(3-hydroxypropyl)-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylic acid?
The canonical SMILES for 6-(3-hydroxypropyl)-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylic acid is COc1cc(-c2cc(C(=O)O)c3cc(CCCO)ccc3n2)cc(OC)c1OC.
What is the InChIKey of 6-(3-hydroxypropyl)-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylic acid?
The InChIKey is LTTIPMCVBRVHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO6/c1-27-19-10-14(11-20(28-2)21(19)29-3)18-12-16(22(25)26)15-9-13(5-4-8-24)6-7-17(15)23-18/h6-7,9-12,24H,4-5,8H2,1-3H3,(H,25,26).
What are the key properties of 6-(3-hydroxypropyl)-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylic acid?
6-(3-hydroxypropyl)-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylic acid has a molecular weight of 397.43 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hydroxypropyl)-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylic acid is sourced from PubChem (CID 69111148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).