3-[5-(3-ethoxycarbonylbenzoyl)-2-[6-(3-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid

C32H34O7 — CID 54239591

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

3-[5-(3-ethoxycarbonylbenzoyl)-2-[6-(3-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid (PubChem CID 54239591) has the molecular formula C32H34O7 and a molecular weight of 530.62 g/mol. Its IUPAC name is 3-[5-(3-ethoxycarbonylbenzoyl)-2-[6-(3-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-(3-ethoxycarbonylbenzoyl)-2-[6-(3-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid
• PubChem CID: 54239591
• Molecular Formula: C32H34O7
• Molecular Weight: 530.62 g/mol
• Exact Mass: 530.23
• IUPAC Name: 3-[5-(3-ethoxycarbonylbenzoyl)-2-[6-(3-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid
• SMILES: CCOC(=O)c1cccc(C(=O)c2ccc(OCCCCC=Cc3cccc(OC)c3)c(CCC(=O)O)c2)c1
• InChI: InChI=1S/C32H34O7/c1-3-38-32(36)27-13-9-12-25(22-27)31(35)26-15-17-29(24(21-26)16-18-30(33)34)39-19-7-5-4-6-10-23-11-8-14-28(20-23)37-2/h6,8-15,17,20-22H,3-5,7,16,18-19H2,1-2H3,(H,33,34)
• InChIKey: QPAWWILAPUEZHS-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.62
LogP ≤ 5	6.38
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-[6-(3-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid?

The IUPAC name of 3-[5-(3-ethoxycarbonylbenzoyl)-2-[6-(3-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid (CID 54239591) is 3-[5-(3-ethoxycarbonylbenzoyl)-2-[6-(3-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid.

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

The canonical SMILES for 3-[5-(3-ethoxycarbonylbenzoyl)-2-[6-(3-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid is CCOC(=O)c1cccc(C(=O)c2ccc(OCCCCC=Cc3cccc(OC)c3)c(CCC(=O)O)c2)c1.

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

The InChIKey is QPAWWILAPUEZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34O7/c1-3-38-32(36)27-13-9-12-25(22-27)31(35)26-15-17-29(24(21-26)16-18-30(33)34)39-19-7-5-4-6-10-23-11-8-14-28(20-23)37-2/h6,8-15,17,20-22H,3-5,7,16,18-19H2,1-2H3,(H,33,34).

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

3-[5-(3-ethoxycarbonylbenzoyl)-2-[6-(3-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid has a molecular weight of 530.62 g/mol, XLogP of 6.38, 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-[6-(3-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid is sourced from PubChem (CID 54239591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).