(2,5-dioxopyrrolidin-1-yl) 6-[5-[[4-(dimethylamino)phenyl]-hydroxy-(4-methoxyphenyl)methyl]-2-methoxyphenyl]hexanoate

C33H38N2O7 — CID 25178846

About (2,5-dioxopyrrolidin-1-yl) 6-[5-[[4-(dimethylamino)phenyl]-hydroxy-(4-methoxyphenyl)methyl]-2-methoxyphenyl]hexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[5-[[4-(dimethylamino)phenyl]-hydroxy-(4-methoxyphenyl)methyl]-2-methoxyphenyl]hexanoate (PubChem CID 25178846) has the molecular formula C33H38N2O7 and a molecular weight of 574.67 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[5-[[4-(dimethylamino)phenyl]-hydroxy-(4-methoxyphenyl)methyl]-2-methoxyphenyl]hexanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 6-[5-[[4-(dimethylamino)phenyl]-hydroxy-(4-methoxyphenyl)methyl]-2-methoxyphenyl]hexanoate
• PubChem CID: 25178846
• Molecular Formula: C33H38N2O7
• Molecular Weight: 574.67 g/mol
• Exact Mass: 574.27
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 6-[5-[[4-(dimethylamino)phenyl]-hydroxy-(4-methoxyphenyl)methyl]-2-methoxyphenyl]hexanoate
• SMILES: COc1ccc(C(O)(c2ccc(N(C)C)cc2)c2ccc(OC)c(CCCCCC(=O)ON3C(=O)CCC3=O)c2)cc1
• InChI: InChI=1S/C33H38N2O7/c1-34(2)27-15-10-24(11-16-27)33(39,25-12-17-28(40-3)18-13-25)26-14-19-29(41-4)23(22-26)8-6-5-7-9-32(38)42-35-30(36)20-21-31(35)37/h10-19,22,39H,5-9,20-21H2,1-4H3
• InChIKey: GRWHAKTYZQGFQB-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 105.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.67
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[5-[[4-(dimethylamino)phenyl]-hydroxy-(4-methoxyphenyl)methyl]-2-methoxyphenyl]hexanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[5-[[4-(dimethylamino)phenyl]-hydroxy-(4-methoxyphenyl)methyl]-2-methoxyphenyl]hexanoate (CID 25178846) is (2,5-dioxopyrrolidin-1-yl) 6-[5-[[4-(dimethylamino)phenyl]-hydroxy-(4-methoxyphenyl)methyl]-2-methoxyphenyl]hexanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[5-[[4-(dimethylamino)phenyl]-hydroxy-(4-methoxyphenyl)methyl]-2-methoxyphenyl]hexanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[5-[[4-(dimethylamino)phenyl]-hydroxy-(4-methoxyphenyl)methyl]-2-methoxyphenyl]hexanoate is COc1ccc(C(O)(c2ccc(N(C)C)cc2)c2ccc(OC)c(CCCCCC(=O)ON3C(=O)CCC3=O)c2)cc1.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[5-[[4-(dimethylamino)phenyl]-hydroxy-(4-methoxyphenyl)methyl]-2-methoxyphenyl]hexanoate?

The InChIKey is GRWHAKTYZQGFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O7/c1-34(2)27-15-10-24(11-16-27)33(39,25-12-17-28(40-3)18-13-25)26-14-19-29(41-4)23(22-26)8-6-5-7-9-32(38)42-35-30(36)20-21-31(35)37/h10-19,22,39H,5-9,20-21H2,1-4H3.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[5-[[4-(dimethylamino)phenyl]-hydroxy-(4-methoxyphenyl)methyl]-2-methoxyphenyl]hexanoate?

(2,5-dioxopyrrolidin-1-yl) 6-[5-[[4-(dimethylamino)phenyl]-hydroxy-(4-methoxyphenyl)methyl]-2-methoxyphenyl]hexanoate has a molecular weight of 574.67 g/mol, XLogP of 4.76, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 6-[5-[[4-(dimethylamino)phenyl]-hydroxy-(4-methoxyphenyl)methyl]-2-methoxyphenyl]hexanoate is sourced from PubChem (CID 25178846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).