2-methyl-3-oxo-3-phenylpropanoic acid;6-(2-methylpropyl)quinoline

C23H25NO3 — CID 70351332

IUPAC2-methyl-3-oxo-3-phenylpropanoic acid;6-(2-methylpropyl)quinoline
SMILESCC(C(=O)O)C(=O)c1ccccc1.CC(C)Cc1ccc2ncccc2c1
InChIInChI=1S/C13H15N.C10H10O3/c1-10(2)8-11-5-6-13-12(9-11)4-3-7-14-13;1-7(10(12)13)9(11)8-5-3-2-4-6-8/h3-7,9-10H,8H2,1-2H3;2-7H,1H3,(H,12,13)
InChIKeyRUAIRTLKSFGXRP-UHFFFAOYSA-N
MW363.46 g/mol
LogP5.02
Rot. Bonds5

About 2-methyl-3-oxo-3-phenylpropanoic acid;6-(2-methylpropyl)quinoline

2-methyl-3-oxo-3-phenylpropanoic acid;6-(2-methylpropyl)quinoline (PubChem CID 70351332) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-methyl-3-oxo-3-phenylpropanoic acid;6-(2-methylpropyl)quinoline.

Molecular Properties

Compound Name2-methyl-3-oxo-3-phenylpropanoic acid;6-(2-methylpropyl)quinoline
PubChem CID70351332
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Name2-methyl-3-oxo-3-phenylpropanoic acid;6-(2-methylpropyl)quinoline
SMILESCC(C(=O)O)C(=O)c1ccccc1.CC(C)Cc1ccc2ncccc2c1
InChIInChI=1S/C13H15N.C10H10O3/c1-10(2)8-11-5-6-13-12(9-11)4-3-7-14-13;1-7(10(12)13)9(11)8-5-3-2-4-6-8/h3-7,9-10H,8H2,1-2H3;2-7H,1H3,(H,12,13)
InChIKeyRUAIRTLKSFGXRP-UHFFFAOYSA-N
XLogP5.02
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.46
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-methyl-3-oxo-3-phenylpropanoic acid;6-(2-methylpropyl)quinoline with MolForge

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

Launch Full Analysis

Related Compounds

2-methyl-3-[methyl(quinolin-6-ylmethyl)amino]propanoic acid
CID 55007348
N-[[3-(2-methylpropyl)phenyl]methyl]quinoline-6-carboxamide
CID 58387959
(2S)-2-azido-3-quinolin-6-ylpropanoic acid
CID 155588272
2,2-dimethyl-1-quinolin-3-ylpropan-1-one;2-(2-methylpropyl)naphthalene
CID 159124512
3-methyl-2-quinolin-6-ylbutanoic acid
CID 81224451
3-(2-methylpropyl)quinoline
CID 12072851
2-phenyl-3-quinolin-6-ylpropan-1-amine
CID 81222399
ethane;ethylbenzene;6-ethylquinoline
CID 143817758
2,2-dimethoxy-1-quinolin-6-ylethanone
CID 81221029
2-(4-methylphenyl)-1-quinolin-6-ylethanone
CID 63096314
ethane;quinoline-6-carboxylic acid
CID 91364452
2-methyl-3-(quinoline-6-carbonylamino)propanoic acid
CID 55126598

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-3-phenylpropanoic acid;6-(2-methylpropyl)quinoline?
The IUPAC name of 2-methyl-3-oxo-3-phenylpropanoic acid;6-(2-methylpropyl)quinoline (CID 70351332) is 2-methyl-3-oxo-3-phenylpropanoic acid;6-(2-methylpropyl)quinoline.
What is the SMILES notation for 2-methyl-3-oxo-3-phenylpropanoic acid;6-(2-methylpropyl)quinoline?
The canonical SMILES for 2-methyl-3-oxo-3-phenylpropanoic acid;6-(2-methylpropyl)quinoline is CC(C(=O)O)C(=O)c1ccccc1.CC(C)Cc1ccc2ncccc2c1.
What is the InChIKey of 2-methyl-3-oxo-3-phenylpropanoic acid;6-(2-methylpropyl)quinoline?
The InChIKey is RUAIRTLKSFGXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N.C10H10O3/c1-10(2)8-11-5-6-13-12(9-11)4-3-7-14-13;1-7(10(12)13)9(11)8-5-3-2-4-6-8/h3-7,9-10H,8H2,1-2H3;2-7H,1H3,(H,12,13).
What are the key properties of 2-methyl-3-oxo-3-phenylpropanoic acid;6-(2-methylpropyl)quinoline?
2-methyl-3-oxo-3-phenylpropanoic acid;6-(2-methylpropyl)quinoline has a molecular weight of 363.46 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-3-phenylpropanoic acid;6-(2-methylpropyl)quinoline is sourced from PubChem (CID 70351332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).