3-[5-[4-(dimethylamino)-4-oxobutoxy]-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid

C28H37NO6 — CID 19598069

About 3-[5-[4-(dimethylamino)-4-oxobutoxy]-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid

3-[5-[4-(dimethylamino)-4-oxobutoxy]-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid (PubChem CID 19598069) has the molecular formula C28H37NO6 and a molecular weight of 483.61 g/mol. Its IUPAC name is 3-[5-[4-(dimethylamino)-4-oxobutoxy]-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-[4-(dimethylamino)-4-oxobutoxy]-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid
• PubChem CID: 19598069
• Molecular Formula: C28H37NO6
• Molecular Weight: 483.61 g/mol
• Exact Mass: 483.26
• IUPAC Name: 3-[5-[4-(dimethylamino)-4-oxobutoxy]-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid
• SMILES: COc1ccc(/C=C/CCCCOc2ccc(OCCCC(=O)N(C)C)cc2CCC(=O)O)cc1
• InChI: InChI=1S/C28H37NO6/c1-29(2)27(30)10-8-20-34-25-16-17-26(23(21-25)13-18-28(31)32)35-19-7-5-4-6-9-22-11-14-24(33-3)15-12-22/h6,9,11-12,14-17,21H,4-5,7-8,10,13,18-20H2,1-3H3,(H,31,32)/b9-6+
• InChIKey: RQTDNYFJMZLVDP-RMKNXTFCSA-N
• XLogP: 5.22
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.61
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(dimethylamino)-4-oxobutoxy]-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid?

The IUPAC name of 3-[5-[4-(dimethylamino)-4-oxobutoxy]-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid (CID 19598069) is 3-[5-[4-(dimethylamino)-4-oxobutoxy]-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-[5-[4-(dimethylamino)-4-oxobutoxy]-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid?

The canonical SMILES for 3-[5-[4-(dimethylamino)-4-oxobutoxy]-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid is COc1ccc(/C=C/CCCCOc2ccc(OCCCC(=O)N(C)C)cc2CCC(=O)O)cc1.

What is the InChIKey of 3-[5-[4-(dimethylamino)-4-oxobutoxy]-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid?

The InChIKey is RQTDNYFJMZLVDP-RMKNXTFCSA-N. The full InChI is InChI=1S/C28H37NO6/c1-29(2)27(30)10-8-20-34-25-16-17-26(23(21-25)13-18-28(31)32)35-19-7-5-4-6-9-22-11-14-24(33-3)15-12-22/h6,9,11-12,14-17,21H,4-5,7-8,10,13,18-20H2,1-3H3,(H,31,32)/b9-6+.

What are the key properties of 3-[5-[4-(dimethylamino)-4-oxobutoxy]-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid?

3-[5-[4-(dimethylamino)-4-oxobutoxy]-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid has a molecular weight of 483.61 g/mol, XLogP of 5.22, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-(dimethylamino)-4-oxobutoxy]-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid is sourced from PubChem (CID 19598069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).