11-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)-8,9-dimethyl-10-[(2-methylpyrrolidin-1-yl)methyl]tridecane-1,7-dione

C36H51NO5 — CID 91502902

About 11-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)-8,9-dimethyl-10-[(2-methylpyrrolidin-1-yl)methyl]tridecane-1,7-dione

11-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)-8,9-dimethyl-10-[(2-methylpyrrolidin-1-yl)methyl]tridecane-1,7-dione (PubChem CID 91502902) has the molecular formula C36H51NO5 and a molecular weight of 577.81 g/mol. Its IUPAC name is 11-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)-8,9-dimethyl-10-[(2-methylpyrrolidin-1-yl)methyl]tridecane-1,7-dione.

Molecular Properties

• Compound Name: 11-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)-8,9-dimethyl-10-[(2-methylpyrrolidin-1-yl)methyl]tridecane-1,7-dione
• PubChem CID: 91502902
• Molecular Formula: C36H51NO5
• Molecular Weight: 577.81 g/mol
• Exact Mass: 577.38
• IUPAC Name: 11-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)-8,9-dimethyl-10-[(2-methylpyrrolidin-1-yl)methyl]tridecane-1,7-dione
• SMILES: CCC(c1ccc2c(c1)OCCO2)C(CN1CCCC1C)C(C)C(C)C(=O)CCCCCC(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C36H51NO5/c1-6-31(29-16-19-35-36(23-29)42-22-21-41-35)32(24-37-20-10-11-25(37)2)26(3)27(4)33(38)12-8-7-9-13-34(39)28-14-17-30(40-5)18-15-28/h14-19,23,25-27,31-32H,6-13,20-22,24H2,1-5H3
• InChIKey: SCBOZEODQREUOO-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 65.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.81
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	0
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 11-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)-8,9-dimethyl-10-[(2-methylpyrrolidin-1-yl)methyl]tridecane-1,7-dione?

The IUPAC name of 11-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)-8,9-dimethyl-10-[(2-methylpyrrolidin-1-yl)methyl]tridecane-1,7-dione (CID 91502902) is 11-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)-8,9-dimethyl-10-[(2-methylpyrrolidin-1-yl)methyl]tridecane-1,7-dione.

What is the SMILES notation for 11-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)-8,9-dimethyl-10-[(2-methylpyrrolidin-1-yl)methyl]tridecane-1,7-dione?

The canonical SMILES for 11-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)-8,9-dimethyl-10-[(2-methylpyrrolidin-1-yl)methyl]tridecane-1,7-dione is CCC(c1ccc2c(c1)OCCO2)C(CN1CCCC1C)C(C)C(C)C(=O)CCCCCC(=O)c1ccc(OC)cc1.

What is the InChIKey of 11-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)-8,9-dimethyl-10-[(2-methylpyrrolidin-1-yl)methyl]tridecane-1,7-dione?

The InChIKey is SCBOZEODQREUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51NO5/c1-6-31(29-16-19-35-36(23-29)42-22-21-41-35)32(24-37-20-10-11-25(37)2)26(3)27(4)33(38)12-8-7-9-13-34(39)28-14-17-30(40-5)18-15-28/h14-19,23,25-27,31-32H,6-13,20-22,24H2,1-5H3.

What are the key properties of 11-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)-8,9-dimethyl-10-[(2-methylpyrrolidin-1-yl)methyl]tridecane-1,7-dione?

11-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)-8,9-dimethyl-10-[(2-methylpyrrolidin-1-yl)methyl]tridecane-1,7-dione has a molecular weight of 577.81 g/mol, XLogP of 7.74, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)-8,9-dimethyl-10-[(2-methylpyrrolidin-1-yl)methyl]tridecane-1,7-dione is sourced from PubChem (CID 91502902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).