2-phenoxyethyl 4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C33H34N2O4 — CID 2864025

About 2-phenoxyethyl 4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

2-phenoxyethyl 4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2864025) has the molecular formula C33H34N2O4 and a molecular weight of 522.65 g/mol. Its IUPAC name is 2-phenoxyethyl 4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-phenoxyethyl 4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 2864025
• Molecular Formula: C33H34N2O4
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.25
• IUPAC Name: 2-phenoxyethyl 4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CC1=C(C(=O)OCCOc2ccccc2)C(c2ccc(N(C)C)cc2)C2=C(CC(c3ccccc3)CC2=O)N1
• InChI: InChI=1S/C33H34N2O4/c1-22-30(33(37)39-19-18-38-27-12-8-5-9-13-27)31(24-14-16-26(17-15-24)35(2)3)32-28(34-22)20-25(21-29(32)36)23-10-6-4-7-11-23/h4-17,25,31,34H,18-21H2,1-3H3
• InChIKey: UORDWBOZCASORH-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of 2-phenoxyethyl 4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2864025) is 2-phenoxyethyl 4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for 2-phenoxyethyl 4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for 2-phenoxyethyl 4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OCCOc2ccccc2)C(c2ccc(N(C)C)cc2)C2=C(CC(c3ccccc3)CC2=O)N1.

What is the InChIKey of 2-phenoxyethyl 4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is UORDWBOZCASORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O4/c1-22-30(33(37)39-19-18-38-27-12-8-5-9-13-27)31(24-14-16-26(17-15-24)35(2)3)32-28(34-22)20-25(21-29(32)36)23-10-6-4-7-11-23/h4-17,25,31,34H,18-21H2,1-3H3.

What are the key properties of 2-phenoxyethyl 4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

2-phenoxyethyl 4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 522.65 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenoxyethyl 4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2864025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).