[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-hexylphenyl)-6-methylquinoline-4-carboxylate

C33H35NO3 — CID 3589925

IUPAC[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-hexylphenyl)-6-methylquinoline-4-carboxylate
SMILESCCCCCCc1ccc(-c2cc(C(=O)OC(C)C(=O)c3ccc(C)cc3)c3cc(C)ccc3n2)cc1
InChIInChI=1S/C33H35NO3/c1-5-6-7-8-9-25-13-17-26(18-14-25)31-21-29(28-20-23(3)12-19-30(28)34-31)33(36)37-24(4)32(35)27-15-10-22(2)11-16-27/h10-21,24H,5-9H2,1-4H3
InChIKeyVZPDGLNEPPRBDC-UHFFFAOYSA-N
MW493.65 g/mol
LogP8.07
Rot. Bonds10

About [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-hexylphenyl)-6-methylquinoline-4-carboxylate

[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-hexylphenyl)-6-methylquinoline-4-carboxylate (PubChem CID 3589925) has the molecular formula C33H35NO3 and a molecular weight of 493.65 g/mol. Its IUPAC name is [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-hexylphenyl)-6-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-hexylphenyl)-6-methylquinoline-4-carboxylate
PubChem CID3589925
Molecular FormulaC33H35NO3
Molecular Weight493.65 g/mol
Exact Mass493.26
IUPAC Name[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-hexylphenyl)-6-methylquinoline-4-carboxylate
SMILESCCCCCCc1ccc(-c2cc(C(=O)OC(C)C(=O)c3ccc(C)cc3)c3cc(C)ccc3n2)cc1
InChIInChI=1S/C33H35NO3/c1-5-6-7-8-9-25-13-17-26(18-14-25)31-21-29(28-20-23(3)12-19-30(28)34-31)33(36)37-24(4)32(35)27-15-10-22(2)11-16-27/h10-21,24H,5-9H2,1-4H3
InChIKeyVZPDGLNEPPRBDC-UHFFFAOYSA-N
XLogP8.07
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.65
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-hexylphenyl)-6-methylquinoline-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

Related Compounds

[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate
CID 40796256
[2-(4-bromophenyl)-2-oxoethyl] 2-(4-heptylphenyl)-6-methylquinoline-4-carboxylate
CID 2063983
[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate
CID 5134628
[(2R)-1-oxo-1-phenylpropan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 1217833
[1-(4-butylphenyl)-1-oxopropan-2-yl] 4-(4-hexylphenyl)benzoate
CID 19810078
[1-(4-butylphenyl)-1-oxopropan-2-yl] 4-(4-octylphenyl)benzoate
CID 19810112
[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-(4-chlorophenyl)quinoline-4-carboxylate
CID 3836640
6-butyl-2-(4-methylphenyl)quinoline-4-carboxylic acid
CID 3996403
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[4-[(3aS,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]-6-methylquinoline-4-carboxylate
CID 98106322
2-(4-ethylphenyl)-6-methylquinoline-4-carboxylic acid
CID 1225955
[1-(4-methylphenyl)-1-oxopropan-2-yl] 8-chloro-2-(4-methylphenyl)quinoline-4-carboxylate
CID 3730107
[1-(4-methylphenyl)-1-oxopropan-2-yl] 7-chloro-8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate
CID 3848079

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-hexylphenyl)-6-methylquinoline-4-carboxylate?
The IUPAC name of [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-hexylphenyl)-6-methylquinoline-4-carboxylate (CID 3589925) is [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-hexylphenyl)-6-methylquinoline-4-carboxylate.
What is the SMILES notation for [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-hexylphenyl)-6-methylquinoline-4-carboxylate?
The canonical SMILES for [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-hexylphenyl)-6-methylquinoline-4-carboxylate is CCCCCCc1ccc(-c2cc(C(=O)OC(C)C(=O)c3ccc(C)cc3)c3cc(C)ccc3n2)cc1.
What is the InChIKey of [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-hexylphenyl)-6-methylquinoline-4-carboxylate?
The InChIKey is VZPDGLNEPPRBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35NO3/c1-5-6-7-8-9-25-13-17-26(18-14-25)31-21-29(28-20-23(3)12-19-30(28)34-31)33(36)37-24(4)32(35)27-15-10-22(2)11-16-27/h10-21,24H,5-9H2,1-4H3.
What are the key properties of [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-hexylphenyl)-6-methylquinoline-4-carboxylate?
[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-hexylphenyl)-6-methylquinoline-4-carboxylate has a molecular weight of 493.65 g/mol, XLogP of 8.07, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-hexylphenyl)-6-methylquinoline-4-carboxylate is sourced from PubChem (CID 3589925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).