3-hydroxy-7,8-dimethyl-2-(2-phenylpropan-2-yl)quinoline-4-carboxylic acid

C21H21NO3 — CID 59823479

IUPAC3-hydroxy-7,8-dimethyl-2-(2-phenylpropan-2-yl)quinoline-4-carboxylic acid
SMILESCc1ccc2c(C(=O)O)c(O)c(C(C)(C)c3ccccc3)nc2c1C
InChIInChI=1S/C21H21NO3/c1-12-10-11-15-16(20(24)25)18(23)19(22-17(15)13(12)2)21(3,4)14-8-6-5-7-9-14/h5-11,23H,1-4H3,(H,24,25)
InChIKeyVGKABSFOSBEDFO-UHFFFAOYSA-N
MW335.40 g/mol
LogP4.58
Rot. Bonds3

About 3-hydroxy-7,8-dimethyl-2-(2-phenylpropan-2-yl)quinoline-4-carboxylic acid

3-hydroxy-7,8-dimethyl-2-(2-phenylpropan-2-yl)quinoline-4-carboxylic acid (PubChem CID 59823479) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 3-hydroxy-7,8-dimethyl-2-(2-phenylpropan-2-yl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-7,8-dimethyl-2-(2-phenylpropan-2-yl)quinoline-4-carboxylic acid
PubChem CID59823479
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name3-hydroxy-7,8-dimethyl-2-(2-phenylpropan-2-yl)quinoline-4-carboxylic acid
SMILESCc1ccc2c(C(=O)O)c(O)c(C(C)(C)c3ccccc3)nc2c1C
InChIInChI=1S/C21H21NO3/c1-12-10-11-15-16(20(24)25)18(23)19(22-17(15)13(12)2)21(3,4)14-8-6-5-7-9-14/h5-11,23H,1-4H3,(H,24,25)
InChIKeyVGKABSFOSBEDFO-UHFFFAOYSA-N
XLogP4.58
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-hydroxy-7,8-dimethyl-2-(2-phenylpropan-2-yl)quinoline-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 3-hydroxy-7,8-dimethyl-2-(2-phenylpropan-2-yl)quinoline-4-carboxylic acid?
The IUPAC name of 3-hydroxy-7,8-dimethyl-2-(2-phenylpropan-2-yl)quinoline-4-carboxylic acid (CID 59823479) is 3-hydroxy-7,8-dimethyl-2-(2-phenylpropan-2-yl)quinoline-4-carboxylic acid.
What is the SMILES notation for 3-hydroxy-7,8-dimethyl-2-(2-phenylpropan-2-yl)quinoline-4-carboxylic acid?
The canonical SMILES for 3-hydroxy-7,8-dimethyl-2-(2-phenylpropan-2-yl)quinoline-4-carboxylic acid is Cc1ccc2c(C(=O)O)c(O)c(C(C)(C)c3ccccc3)nc2c1C.
What is the InChIKey of 3-hydroxy-7,8-dimethyl-2-(2-phenylpropan-2-yl)quinoline-4-carboxylic acid?
The InChIKey is VGKABSFOSBEDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-12-10-11-15-16(20(24)25)18(23)19(22-17(15)13(12)2)21(3,4)14-8-6-5-7-9-14/h5-11,23H,1-4H3,(H,24,25).
What are the key properties of 3-hydroxy-7,8-dimethyl-2-(2-phenylpropan-2-yl)quinoline-4-carboxylic acid?
3-hydroxy-7,8-dimethyl-2-(2-phenylpropan-2-yl)quinoline-4-carboxylic acid has a molecular weight of 335.40 g/mol, XLogP of 4.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-7,8-dimethyl-2-(2-phenylpropan-2-yl)quinoline-4-carboxylic acid is sourced from PubChem (CID 59823479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).