3-[5-(3-ethoxycarbonylbenzoyl)-2-[(E)-6-(4-methylsulfinylphenyl)hex-5-enoxy]phenyl]propanoic acid

C32H34O7S — CID 19745155

About 3-[5-(3-ethoxycarbonylbenzoyl)-2-[(E)-6-(4-methylsulfinylphenyl)hex-5-enoxy]phenyl]propanoic acid

3-[5-(3-ethoxycarbonylbenzoyl)-2-[(E)-6-(4-methylsulfinylphenyl)hex-5-enoxy]phenyl]propanoic acid (PubChem CID 19745155) has the molecular formula C32H34O7S and a molecular weight of 562.68 g/mol. Its IUPAC name is 3-[5-(3-ethoxycarbonylbenzoyl)-2-[(E)-6-(4-methylsulfinylphenyl)hex-5-enoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-(3-ethoxycarbonylbenzoyl)-2-[(E)-6-(4-methylsulfinylphenyl)hex-5-enoxy]phenyl]propanoic acid
• PubChem CID: 19745155
• Molecular Formula: C32H34O7S
• Molecular Weight: 562.68 g/mol
• Exact Mass: 562.20
• IUPAC Name: 3-[5-(3-ethoxycarbonylbenzoyl)-2-[(E)-6-(4-methylsulfinylphenyl)hex-5-enoxy]phenyl]propanoic acid
• SMILES: CCOC(=O)c1cccc(C(=O)c2ccc(OCCCC/C=C/c3ccc(S(C)=O)cc3)c(CCC(=O)O)c2)c1
• InChI: InChI=1S/C32H34O7S/c1-3-38-32(36)27-11-8-10-25(22-27)31(35)26-14-18-29(24(21-26)15-19-30(33)34)39-20-7-5-4-6-9-23-12-16-28(17-13-23)40(2)37/h6,8-14,16-18,21-22H,3-5,7,15,19-20H2,1-2H3,(H,33,34)/b9-6+
• InChIKey: NGIUNHNEEFEOFT-RMKNXTFCSA-N
• XLogP: 6.11
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.68
LogP ≤ 5	6.11
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 3-[5-(3-ethoxycarbonylbenzoyl)-2-[(E)-6-(4-methylsulfinylphenyl)hex-5-enoxy]phenyl]propanoic acid?

The IUPAC name of 3-[5-(3-ethoxycarbonylbenzoyl)-2-[(E)-6-(4-methylsulfinylphenyl)hex-5-enoxy]phenyl]propanoic acid (CID 19745155) is 3-[5-(3-ethoxycarbonylbenzoyl)-2-[(E)-6-(4-methylsulfinylphenyl)hex-5-enoxy]phenyl]propanoic acid.

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

The canonical SMILES for 3-[5-(3-ethoxycarbonylbenzoyl)-2-[(E)-6-(4-methylsulfinylphenyl)hex-5-enoxy]phenyl]propanoic acid is CCOC(=O)c1cccc(C(=O)c2ccc(OCCCC/C=C/c3ccc(S(C)=O)cc3)c(CCC(=O)O)c2)c1.

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

The InChIKey is NGIUNHNEEFEOFT-RMKNXTFCSA-N. The full InChI is InChI=1S/C32H34O7S/c1-3-38-32(36)27-11-8-10-25(22-27)31(35)26-14-18-29(24(21-26)15-19-30(33)34)39-20-7-5-4-6-9-23-12-16-28(17-13-23)40(2)37/h6,8-14,16-18,21-22H,3-5,7,15,19-20H2,1-2H3,(H,33,34)/b9-6+.

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

3-[5-(3-ethoxycarbonylbenzoyl)-2-[(E)-6-(4-methylsulfinylphenyl)hex-5-enoxy]phenyl]propanoic acid has a molecular weight of 562.68 g/mol, XLogP of 6.11, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(3-ethoxycarbonylbenzoyl)-2-[(E)-6-(4-methylsulfinylphenyl)hex-5-enoxy]phenyl]propanoic acid is sourced from PubChem (CID 19745155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).