2-[(Z)-but-2-en-2-yl]-8-methyl-5-(2,2,6,6-tetramethyloxan-4-yl)oxyquinoline-4-carboxylic acid

C24H31NO4 — CID 129027629

IUPAC2-[(Z)-but-2-en-2-yl]-8-methyl-5-(2,2,6,6-tetramethyloxan-4-yl)oxyquinoline-4-carboxylic acid
SMILESC/C=C(/C)c1cc(C(=O)O)c2c(OC3CC(C)(C)OC(C)(C)C3)ccc(C)c2n1
InChIInChI=1S/C24H31NO4/c1-8-14(2)18-11-17(22(26)27)20-19(10-9-15(3)21(20)25-18)28-16-12-23(4,5)29-24(6,7)13-16/h8-11,16H,12-13H2,1-7H3,(H,26,27)/b14-8-
InChIKeyQLQWPTHXFSSFGT-ZSOIEALJSA-N
MW397.52 g/mol
LogP5.78
Rot. Bonds4

About 2-[(Z)-but-2-en-2-yl]-8-methyl-5-(2,2,6,6-tetramethyloxan-4-yl)oxyquinoline-4-carboxylic acid

2-[(Z)-but-2-en-2-yl]-8-methyl-5-(2,2,6,6-tetramethyloxan-4-yl)oxyquinoline-4-carboxylic acid (PubChem CID 129027629) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-[(Z)-but-2-en-2-yl]-8-methyl-5-(2,2,6,6-tetramethyloxan-4-yl)oxyquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[(Z)-but-2-en-2-yl]-8-methyl-5-(2,2,6,6-tetramethyloxan-4-yl)oxyquinoline-4-carboxylic acid
PubChem CID129027629
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Name2-[(Z)-but-2-en-2-yl]-8-methyl-5-(2,2,6,6-tetramethyloxan-4-yl)oxyquinoline-4-carboxylic acid
SMILESC/C=C(/C)c1cc(C(=O)O)c2c(OC3CC(C)(C)OC(C)(C)C3)ccc(C)c2n1
InChIInChI=1S/C24H31NO4/c1-8-14(2)18-11-17(22(26)27)20-19(10-9-15(3)21(20)25-18)28-16-12-23(4,5)29-24(6,7)13-16/h8-11,16H,12-13H2,1-7H3,(H,26,27)/b14-8-
InChIKeyQLQWPTHXFSSFGT-ZSOIEALJSA-N
XLogP5.78
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(Z)-but-2-en-2-yl]-8-methyl-5-(2,2,6,6-tetramethyloxan-4-yl)oxyquinoline-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-but-2-en-2-yl]-8-methyl-5-(2,2,6,6-tetramethyloxan-4-yl)oxyquinoline-4-carboxylic acid?
The IUPAC name of 2-[(Z)-but-2-en-2-yl]-8-methyl-5-(2,2,6,6-tetramethyloxan-4-yl)oxyquinoline-4-carboxylic acid (CID 129027629) is 2-[(Z)-but-2-en-2-yl]-8-methyl-5-(2,2,6,6-tetramethyloxan-4-yl)oxyquinoline-4-carboxylic acid.
What is the SMILES notation for 2-[(Z)-but-2-en-2-yl]-8-methyl-5-(2,2,6,6-tetramethyloxan-4-yl)oxyquinoline-4-carboxylic acid?
The canonical SMILES for 2-[(Z)-but-2-en-2-yl]-8-methyl-5-(2,2,6,6-tetramethyloxan-4-yl)oxyquinoline-4-carboxylic acid is C/C=C(/C)c1cc(C(=O)O)c2c(OC3CC(C)(C)OC(C)(C)C3)ccc(C)c2n1.
What is the InChIKey of 2-[(Z)-but-2-en-2-yl]-8-methyl-5-(2,2,6,6-tetramethyloxan-4-yl)oxyquinoline-4-carboxylic acid?
The InChIKey is QLQWPTHXFSSFGT-ZSOIEALJSA-N. The full InChI is InChI=1S/C24H31NO4/c1-8-14(2)18-11-17(22(26)27)20-19(10-9-15(3)21(20)25-18)28-16-12-23(4,5)29-24(6,7)13-16/h8-11,16H,12-13H2,1-7H3,(H,26,27)/b14-8-.
What are the key properties of 2-[(Z)-but-2-en-2-yl]-8-methyl-5-(2,2,6,6-tetramethyloxan-4-yl)oxyquinoline-4-carboxylic acid?
2-[(Z)-but-2-en-2-yl]-8-methyl-5-(2,2,6,6-tetramethyloxan-4-yl)oxyquinoline-4-carboxylic acid has a molecular weight of 397.52 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-but-2-en-2-yl]-8-methyl-5-(2,2,6,6-tetramethyloxan-4-yl)oxyquinoline-4-carboxylic acid is sourced from PubChem (CID 129027629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).