3-(N-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)anilino)-3-oxopropanoic acid

C26H24N2O4 — CID 22935743

IUPAC3-(N-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)anilino)-3-oxopropanoic acid
SMILESCC1CC(N(C(=O)CC(=O)O)c2ccccc2)c2ccccc2N1C(=O)c1ccccc1
InChIInChI=1S/C26H24N2O4/c1-18-16-23(28(24(29)17-25(30)31)20-12-6-3-7-13-20)21-14-8-9-15-22(21)27(18)26(32)19-10-4-2-5-11-19/h2-15,18,23H,16-17H2,1H3,(H,30,31)
InChIKeyOHZMOPGOBJMVSY-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.67
Rot. Bonds5

About 3-(N-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)anilino)-3-oxopropanoic acid

3-(N-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)anilino)-3-oxopropanoic acid (PubChem CID 22935743) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is 3-(N-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)anilino)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(N-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)anilino)-3-oxopropanoic acid
PubChem CID22935743
Molecular FormulaC26H24N2O4
Molecular Weight428.49 g/mol
Exact Mass428.17
IUPAC Name3-(N-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)anilino)-3-oxopropanoic acid
SMILESCC1CC(N(C(=O)CC(=O)O)c2ccccc2)c2ccccc2N1C(=O)c1ccccc1
InChIInChI=1S/C26H24N2O4/c1-18-16-23(28(24(29)17-25(30)31)20-12-6-3-7-13-20)21-14-8-9-15-22(21)27(18)26(32)19-10-4-2-5-11-19/h2-15,18,23H,16-17H2,1H3,(H,30,31)
InChIKeyOHZMOPGOBJMVSY-UHFFFAOYSA-N
XLogP4.67
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(N-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)anilino)-3-oxopropanoic 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-(N-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)anilino)-3-oxopropanoic acid?
The IUPAC name of 3-(N-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)anilino)-3-oxopropanoic acid (CID 22935743) is 3-(N-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)anilino)-3-oxopropanoic acid.
What is the SMILES notation for 3-(N-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)anilino)-3-oxopropanoic acid?
The canonical SMILES for 3-(N-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)anilino)-3-oxopropanoic acid is CC1CC(N(C(=O)CC(=O)O)c2ccccc2)c2ccccc2N1C(=O)c1ccccc1.
What is the InChIKey of 3-(N-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)anilino)-3-oxopropanoic acid?
The InChIKey is OHZMOPGOBJMVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4/c1-18-16-23(28(24(29)17-25(30)31)20-12-6-3-7-13-20)21-14-8-9-15-22(21)27(18)26(32)19-10-4-2-5-11-19/h2-15,18,23H,16-17H2,1H3,(H,30,31).
What are the key properties of 3-(N-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)anilino)-3-oxopropanoic acid?
3-(N-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)anilino)-3-oxopropanoic acid has a molecular weight of 428.49 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)anilino)-3-oxopropanoic acid is sourced from PubChem (CID 22935743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).