6-(3-hydroxyprop-1-ynyl)-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylic acid

C22H19NO6 — CID 69111128

IUPAC6-(3-hydroxyprop-1-ynyl)-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylic acid
SMILESCOc1cc(-c2cc(C(=O)O)c3cc(C#CCO)ccc3n2)cc(OC)c1OC
InChIInChI=1S/C22H19NO6/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,8H2,1-3H3,(H,25,26)
InChIKeyBLZFBZKRZOZTJI-UHFFFAOYSA-N
MW393.40 g/mol
LogP2.97
Rot. Bonds5

About 6-(3-hydroxyprop-1-ynyl)-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylic acid

6-(3-hydroxyprop-1-ynyl)-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylic acid (PubChem CID 69111128) has the molecular formula C22H19NO6 and a molecular weight of 393.40 g/mol. Its IUPAC name is 6-(3-hydroxyprop-1-ynyl)-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-(3-hydroxyprop-1-ynyl)-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylic acid
PubChem CID69111128
Molecular FormulaC22H19NO6
Molecular Weight393.40 g/mol
Exact Mass393.12
IUPAC Name6-(3-hydroxyprop-1-ynyl)-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylic acid
SMILESCOc1cc(-c2cc(C(=O)O)c3cc(C#CCO)ccc3n2)cc(OC)c1OC
InChIInChI=1S/C22H19NO6/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,8H2,1-3H3,(H,25,26)
InChIKeyBLZFBZKRZOZTJI-UHFFFAOYSA-N
XLogP2.97
TPSA98.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-(3-hydroxypropyl)-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylic acid
CID 69111148
6-(4-hydroxybut-1-ynyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
CID 58831981
6,7-dimethoxy-2-(4-methylphenyl)quinoline-4-carboxylic acid
CID 18073657
6-chloro-2-(3-chloro-4-methoxyphenyl)quinoline-4-carboxylic acid
CID 3321960
2-methoxyethyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 32773013
benzyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 2366983
6-chloro-2-(4-methoxyphenyl)quinoline-4-carboxylic acid
CID 4277393
2-(3-fluoro-4-methoxyphenyl)-6-methylquinoline-4-carboxylic acid
CID 3492969
6,7-dimethoxy-2-thiophen-3-ylquinoline-4-carboxylic acid
CID 18073660
6-butan-2-yl-2-(3,4-dimethoxyphenyl)quinoline-4-carboxylic acid
CID 3384731
N-propan-2-yl-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
CID 29198652
2-(4-chlorophenyl)-6,7-dimethoxyquinoline-4-carboxylic acid
CID 18073642

Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroxyprop-1-ynyl)-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylic acid?
The IUPAC name of 6-(3-hydroxyprop-1-ynyl)-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylic acid (CID 69111128) is 6-(3-hydroxyprop-1-ynyl)-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylic acid.
What is the SMILES notation for 6-(3-hydroxyprop-1-ynyl)-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylic acid?
The canonical SMILES for 6-(3-hydroxyprop-1-ynyl)-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylic acid is COc1cc(-c2cc(C(=O)O)c3cc(C#CCO)ccc3n2)cc(OC)c1OC.
What is the InChIKey of 6-(3-hydroxyprop-1-ynyl)-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylic acid?
The InChIKey is BLZFBZKRZOZTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO6/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,8H2,1-3H3,(H,25,26).
What are the key properties of 6-(3-hydroxyprop-1-ynyl)-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylic acid?
6-(3-hydroxyprop-1-ynyl)-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylic acid has a molecular weight of 393.40 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hydroxyprop-1-ynyl)-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylic acid is sourced from PubChem (CID 69111128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).