[4-[[4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] 4-(4-methylpiperazin-1-yl)benzoate

C33H38N2O7 — CID 15981066

About [4-[[4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] 4-(4-methylpiperazin-1-yl)benzoate

[4-[[4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] 4-(4-methylpiperazin-1-yl)benzoate (PubChem CID 15981066) has the molecular formula C33H38N2O7 and a molecular weight of 574.67 g/mol. Its IUPAC name is [4-[[4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] 4-(4-methylpiperazin-1-yl)benzoate.

Molecular Properties

• Compound Name: [4-[[4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] 4-(4-methylpiperazin-1-yl)benzoate
• PubChem CID: 15981066
• Molecular Formula: C33H38N2O7
• Molecular Weight: 574.67 g/mol
• Exact Mass: 574.27
• IUPAC Name: [4-[[4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] 4-(4-methylpiperazin-1-yl)benzoate
• SMILES: COc1ccc(CC2COC(=O)C2Cc2ccc(OC(=O)c3ccc(N4CCN(C)CC4)cc3)c(OC)c2)cc1OC
• InChI: InChI=1S/C33H38N2O7/c1-34-13-15-35(16-14-34)26-9-7-24(8-10-26)32(36)42-29-12-6-23(20-31(29)40-4)18-27-25(21-41-33(27)37)17-22-5-11-28(38-2)30(19-22)39-3/h5-12,19-20,25,27H,13-18,21H2,1-4H3
• InChIKey: LXKKRMOAAZUPFJ-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 86.77 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.67
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] 4-(4-methylpiperazin-1-yl)benzoate?

The IUPAC name of [4-[[4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] 4-(4-methylpiperazin-1-yl)benzoate (CID 15981066) is [4-[[4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] 4-(4-methylpiperazin-1-yl)benzoate.

What is the SMILES notation for [4-[[4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] 4-(4-methylpiperazin-1-yl)benzoate?

The canonical SMILES for [4-[[4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] 4-(4-methylpiperazin-1-yl)benzoate is COc1ccc(CC2COC(=O)C2Cc2ccc(OC(=O)c3ccc(N4CCN(C)CC4)cc3)c(OC)c2)cc1OC.

What is the InChIKey of [4-[[4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] 4-(4-methylpiperazin-1-yl)benzoate?

The InChIKey is LXKKRMOAAZUPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O7/c1-34-13-15-35(16-14-34)26-9-7-24(8-10-26)32(36)42-29-12-6-23(20-31(29)40-4)18-27-25(21-41-33(27)37)17-22-5-11-28(38-2)30(19-22)39-3/h5-12,19-20,25,27H,13-18,21H2,1-4H3.

What are the key properties of [4-[[4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] 4-(4-methylpiperazin-1-yl)benzoate?

[4-[[4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] 4-(4-methylpiperazin-1-yl)benzoate has a molecular weight of 574.67 g/mol, XLogP of 4.26, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] 4-(4-methylpiperazin-1-yl)benzoate is sourced from PubChem (CID 15981066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).