2-methylpropyl 4-(4-acetyloxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C29H31NO5 — CID 2863586

About 2-methylpropyl 4-(4-acetyloxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

2-methylpropyl 4-(4-acetyloxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2863586) has the molecular formula C29H31NO5 and a molecular weight of 473.57 g/mol. Its IUPAC name is 2-methylpropyl 4-(4-acetyloxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 4-(4-acetyloxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 2863586
• Molecular Formula: C29H31NO5
• Molecular Weight: 473.57 g/mol
• Exact Mass: 473.22
• IUPAC Name: 2-methylpropyl 4-(4-acetyloxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CC(=O)Oc1ccc(C2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)CC(c2ccccc2)C3)cc1
• InChI: InChI=1S/C29H31NO5/c1-17(2)16-34-29(33)26-18(3)30-24-14-22(20-8-6-5-7-9-20)15-25(32)28(24)27(26)21-10-12-23(13-11-21)35-19(4)31/h5-13,17,22,27,30H,14-16H2,1-4H3
• InChIKey: CSHZULPLQVAHQC-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.57
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-methylpropyl 4-(4-acetyloxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2863586) is 2-methylpropyl 4-(4-acetyloxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for 2-methylpropyl 4-(4-acetyloxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC(=O)Oc1ccc(C2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)CC(c2ccccc2)C3)cc1.

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

The InChIKey is CSHZULPLQVAHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO5/c1-17(2)16-34-29(33)26-18(3)30-24-14-22(20-8-6-5-7-9-20)15-25(32)28(24)27(26)21-10-12-23(13-11-21)35-19(4)31/h5-13,17,22,27,30H,14-16H2,1-4H3.

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

2-methylpropyl 4-(4-acetyloxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 473.57 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 4-(4-acetyloxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2863586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).