1-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[4-(2-methoxyethoxy)phenyl]-3-methyl-2-(pyrrolidin-1-ylmethyl)octane-1,4,8-trione

C31H39NO7 — CID 143865866

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[4-(2-methoxyethoxy)phenyl]-3-methyl-2-(pyrrolidin-1-ylmethyl)octane-1,4,8-trione

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[4-(2-methoxyethoxy)phenyl]-3-methyl-2-(pyrrolidin-1-ylmethyl)octane-1,4,8-trione (PubChem CID 143865866) has the molecular formula C31H39NO7 and a molecular weight of 537.65 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[4-(2-methoxyethoxy)phenyl]-3-methyl-2-(pyrrolidin-1-ylmethyl)octane-1,4,8-trione.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[4-(2-methoxyethoxy)phenyl]-3-methyl-2-(pyrrolidin-1-ylmethyl)octane-1,4,8-trione
• PubChem CID: 143865866
• Molecular Formula: C31H39NO7
• Molecular Weight: 537.65 g/mol
• Exact Mass: 537.27
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[4-(2-methoxyethoxy)phenyl]-3-methyl-2-(pyrrolidin-1-ylmethyl)octane-1,4,8-trione
• SMILES: COCCOc1ccc(C(=O)CCCC(=O)C(C)C(CN2CCCC2)C(=O)c2ccc3c(c2)OCCO3)cc1
• InChI: InChI=1S/C31H39NO7/c1-22(27(33)6-5-7-28(34)23-8-11-25(12-9-23)37-17-16-36-2)26(21-32-14-3-4-15-32)31(35)24-10-13-29-30(20-24)39-19-18-38-29/h8-13,20,22,26H,3-7,14-19,21H2,1-2H3
• InChIKey: QOBPKRXPFPUUSZ-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 91.37 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.65
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[4-(2-methoxyethoxy)phenyl]-3-methyl-2-(pyrrolidin-1-ylmethyl)octane-1,4,8-trione?

The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[4-(2-methoxyethoxy)phenyl]-3-methyl-2-(pyrrolidin-1-ylmethyl)octane-1,4,8-trione (CID 143865866) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[4-(2-methoxyethoxy)phenyl]-3-methyl-2-(pyrrolidin-1-ylmethyl)octane-1,4,8-trione.

What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[4-(2-methoxyethoxy)phenyl]-3-methyl-2-(pyrrolidin-1-ylmethyl)octane-1,4,8-trione?

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[4-(2-methoxyethoxy)phenyl]-3-methyl-2-(pyrrolidin-1-ylmethyl)octane-1,4,8-trione is COCCOc1ccc(C(=O)CCCC(=O)C(C)C(CN2CCCC2)C(=O)c2ccc3c(c2)OCCO3)cc1.

What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[4-(2-methoxyethoxy)phenyl]-3-methyl-2-(pyrrolidin-1-ylmethyl)octane-1,4,8-trione?

The InChIKey is QOBPKRXPFPUUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39NO7/c1-22(27(33)6-5-7-28(34)23-8-11-25(12-9-23)37-17-16-36-2)26(21-32-14-3-4-15-32)31(35)24-10-13-29-30(20-24)39-19-18-38-29/h8-13,20,22,26H,3-7,14-19,21H2,1-2H3.

What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[4-(2-methoxyethoxy)phenyl]-3-methyl-2-(pyrrolidin-1-ylmethyl)octane-1,4,8-trione?

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[4-(2-methoxyethoxy)phenyl]-3-methyl-2-(pyrrolidin-1-ylmethyl)octane-1,4,8-trione has a molecular weight of 537.65 g/mol, XLogP of 4.64, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[4-(2-methoxyethoxy)phenyl]-3-methyl-2-(pyrrolidin-1-ylmethyl)octane-1,4,8-trione is sourced from PubChem (CID 143865866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).