4-[1-(dimethylamino)-3-[2-[7-(3-methoxyphenyl)heptyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid

C29H41NO6 — CID 138717322

About 4-[1-(dimethylamino)-3-[2-[7-(3-methoxyphenyl)heptyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid

4-[1-(dimethylamino)-3-[2-[7-(3-methoxyphenyl)heptyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid (PubChem CID 138717322) has the molecular formula C29H41NO6 and a molecular weight of 499.65 g/mol. Its IUPAC name is 4-[1-(dimethylamino)-3-[2-[7-(3-methoxyphenyl)heptyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[1-(dimethylamino)-3-[2-[7-(3-methoxyphenyl)heptyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid
• PubChem CID: 138717322
• Molecular Formula: C29H41NO6
• Molecular Weight: 499.65 g/mol
• Exact Mass: 499.29
• IUPAC Name: 4-[1-(dimethylamino)-3-[2-[7-(3-methoxyphenyl)heptyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid
• SMILES: COc1cccc(CCCCCCCc2ccccc2OCC(CN(C)C)OC(=O)CCC(=O)O)c1
• InChI: InChI=1S/C29H41NO6/c1-30(2)21-26(36-29(33)19-18-28(31)32)22-35-27-17-10-9-15-24(27)14-8-6-4-5-7-12-23-13-11-16-25(20-23)34-3/h9-11,13,15-17,20,26H,4-8,12,14,18-19,21-22H2,1-3H3,(H,31,32)
• InChIKey: WYRUJPHPNPLBES-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.65
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
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 4-[1-(dimethylamino)-3-[2-[7-(3-methoxyphenyl)heptyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid?

The IUPAC name of 4-[1-(dimethylamino)-3-[2-[7-(3-methoxyphenyl)heptyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid (CID 138717322) is 4-[1-(dimethylamino)-3-[2-[7-(3-methoxyphenyl)heptyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid.

What is the SMILES notation for 4-[1-(dimethylamino)-3-[2-[7-(3-methoxyphenyl)heptyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid?

The canonical SMILES for 4-[1-(dimethylamino)-3-[2-[7-(3-methoxyphenyl)heptyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid is COc1cccc(CCCCCCCc2ccccc2OCC(CN(C)C)OC(=O)CCC(=O)O)c1.

What is the InChIKey of 4-[1-(dimethylamino)-3-[2-[7-(3-methoxyphenyl)heptyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid?

The InChIKey is WYRUJPHPNPLBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41NO6/c1-30(2)21-26(36-29(33)19-18-28(31)32)22-35-27-17-10-9-15-24(27)14-8-6-4-5-7-12-23-13-11-16-25(20-23)34-3/h9-11,13,15-17,20,26H,4-8,12,14,18-19,21-22H2,1-3H3,(H,31,32).

What are the key properties of 4-[1-(dimethylamino)-3-[2-[7-(3-methoxyphenyl)heptyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid?

4-[1-(dimethylamino)-3-[2-[7-(3-methoxyphenyl)heptyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid has a molecular weight of 499.65 g/mol, XLogP of 5.15, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(dimethylamino)-3-[2-[7-(3-methoxyphenyl)heptyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 138717322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).