(1-oxo-1-phenylpropan-2-yl) 8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate

C27H23NO3 — CID 4594057

IUPAC(1-oxo-1-phenylpropan-2-yl) 8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate
SMILESCc1ccc(-c2cc(C(=O)OC(C)C(=O)c3ccccc3)c3cccc(C)c3n2)cc1
InChIInChI=1S/C27H23NO3/c1-17-12-14-20(15-13-17)24-16-23(22-11-7-8-18(2)25(22)28-24)27(30)31-19(3)26(29)21-9-5-4-6-10-21/h4-16,19H,1-3H3
InChIKeyXOOZNBYHQVKIDT-UHFFFAOYSA-N
MW409.49 g/mol
LogP5.95
Rot. Bonds5

About (1-oxo-1-phenylpropan-2-yl) 8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate

(1-oxo-1-phenylpropan-2-yl) 8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate (PubChem CID 4594057) has the molecular formula C27H23NO3 and a molecular weight of 409.49 g/mol. Its IUPAC name is (1-oxo-1-phenylpropan-2-yl) 8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name(1-oxo-1-phenylpropan-2-yl) 8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate
PubChem CID4594057
Molecular FormulaC27H23NO3
Molecular Weight409.49 g/mol
Exact Mass409.17
IUPAC Name(1-oxo-1-phenylpropan-2-yl) 8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate
SMILESCc1ccc(-c2cc(C(=O)OC(C)C(=O)c3ccccc3)c3cccc(C)c3n2)cc1
InChIInChI=1S/C27H23NO3/c1-17-12-14-20(15-13-17)24-16-23(22-11-7-8-18(2)25(22)28-24)27(30)31-19(3)26(29)21-9-5-4-6-10-21/h4-16,19H,1-3H3
InChIKeyXOOZNBYHQVKIDT-UHFFFAOYSA-N
XLogP5.95
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.49
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1-oxo-1-phenylpropan-2-yl) 8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate 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 (1-oxo-1-phenylpropan-2-yl) 8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate?
The IUPAC name of (1-oxo-1-phenylpropan-2-yl) 8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate (CID 4594057) is (1-oxo-1-phenylpropan-2-yl) 8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate.
What is the SMILES notation for (1-oxo-1-phenylpropan-2-yl) 8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate?
The canonical SMILES for (1-oxo-1-phenylpropan-2-yl) 8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate is Cc1ccc(-c2cc(C(=O)OC(C)C(=O)c3ccccc3)c3cccc(C)c3n2)cc1.
What is the InChIKey of (1-oxo-1-phenylpropan-2-yl) 8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate?
The InChIKey is XOOZNBYHQVKIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO3/c1-17-12-14-20(15-13-17)24-16-23(22-11-7-8-18(2)25(22)28-24)27(30)31-19(3)26(29)21-9-5-4-6-10-21/h4-16,19H,1-3H3.
What are the key properties of (1-oxo-1-phenylpropan-2-yl) 8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate?
(1-oxo-1-phenylpropan-2-yl) 8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate has a molecular weight of 409.49 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-phenylpropan-2-yl) 8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate is sourced from PubChem (CID 4594057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).