2-propan-2-yloxyethyl 4-(4-acetyloxy-3-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C33H39NO9 — CID 3141944

About 2-propan-2-yloxyethyl 4-(4-acetyloxy-3-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

2-propan-2-yloxyethyl 4-(4-acetyloxy-3-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 3141944) has the molecular formula C33H39NO9 and a molecular weight of 593.67 g/mol. Its IUPAC name is 2-propan-2-yloxyethyl 4-(4-acetyloxy-3-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-propan-2-yloxyethyl 4-(4-acetyloxy-3-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 3141944
• Molecular Formula: C33H39NO9
• Molecular Weight: 593.67 g/mol
• Exact Mass: 593.26
• IUPAC Name: 2-propan-2-yloxyethyl 4-(4-acetyloxy-3-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: COc1ccc(C2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOC(C)C)C3c2ccc(OC(C)=O)c(OC)c2)cc1OC
• InChI: InChI=1S/C33H39NO9/c1-18(2)41-12-13-42-33(37)30-19(3)34-24-14-23(21-8-10-26(38-5)28(16-21)39-6)15-25(36)32(24)31(30)22-9-11-27(43-20(4)35)29(17-22)40-7/h8-11,16-18,23,31,34H,12-15H2,1-7H3
• InChIKey: MCAKNBUVHVSDJK-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 118.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.67
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxyethyl 4-(4-acetyloxy-3-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of 2-propan-2-yloxyethyl 4-(4-acetyloxy-3-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 3141944) is 2-propan-2-yloxyethyl 4-(4-acetyloxy-3-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for 2-propan-2-yloxyethyl 4-(4-acetyloxy-3-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for 2-propan-2-yloxyethyl 4-(4-acetyloxy-3-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COc1ccc(C2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOC(C)C)C3c2ccc(OC(C)=O)c(OC)c2)cc1OC.

What is the InChIKey of 2-propan-2-yloxyethyl 4-(4-acetyloxy-3-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is MCAKNBUVHVSDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39NO9/c1-18(2)41-12-13-42-33(37)30-19(3)34-24-14-23(21-8-10-26(38-5)28(16-21)39-6)15-25(36)32(24)31(30)22-9-11-27(43-20(4)35)29(17-22)40-7/h8-11,16-18,23,31,34H,12-15H2,1-7H3.

What are the key properties of 2-propan-2-yloxyethyl 4-(4-acetyloxy-3-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

2-propan-2-yloxyethyl 4-(4-acetyloxy-3-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 593.67 g/mol, XLogP of 4.97, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-propan-2-yloxyethyl 4-(4-acetyloxy-3-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 3141944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).