3-[4-[(E)-5-[3-[(E)-5-[4-(2-carboxy-2-ethoxyethyl)phenoxy]pent-3-en-1-ynyl]phenyl]pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid

C38H38O8 — CID 21102408

About 3-[4-[(E)-5-[3-[(E)-5-[4-(2-carboxy-2-ethoxyethyl)phenoxy]pent-3-en-1-ynyl]phenyl]pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[(E)-5-[3-[(E)-5-[4-(2-carboxy-2-ethoxyethyl)phenoxy]pent-3-en-1-ynyl]phenyl]pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 21102408) has the molecular formula C38H38O8 and a molecular weight of 622.71 g/mol. Its IUPAC name is 3-[4-[(E)-5-[3-[(E)-5-[4-(2-carboxy-2-ethoxyethyl)phenoxy]pent-3-en-1-ynyl]phenyl]pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(E)-5-[3-[(E)-5-[4-(2-carboxy-2-ethoxyethyl)phenoxy]pent-3-en-1-ynyl]phenyl]pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 21102408
• Molecular Formula: C38H38O8
• Molecular Weight: 622.71 g/mol
• Exact Mass: 622.26
• IUPAC Name: 3-[4-[(E)-5-[3-[(E)-5-[4-(2-carboxy-2-ethoxyethyl)phenoxy]pent-3-en-1-ynyl]phenyl]pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OC/C=C/C#Cc2cccc(C#C/C=C/COc3ccc(CC(OCC)C(=O)O)cc3)c2)cc1)C(=O)O
• InChI: InChI=1S/C38H38O8/c1-3-43-35(37(39)40)27-31-16-20-33(21-17-31)45-24-9-5-7-12-29-14-11-15-30(26-29)13-8-6-10-25-46-34-22-18-32(19-23-34)28-36(38(41)42)44-4-2/h5-6,9-11,14-23,26,35-36H,3-4,24-25,27-28H2,1-2H3,(H,39,40)(H,41,42)/b9-5+,10-6+
• InChIKey: LMKKIEZOWSKCSP-NXZHAISVSA-N
• XLogP: 5.72
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.71
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-5-[3-[(E)-5-[4-(2-carboxy-2-ethoxyethyl)phenoxy]pent-3-en-1-ynyl]phenyl]pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[(E)-5-[3-[(E)-5-[4-(2-carboxy-2-ethoxyethyl)phenoxy]pent-3-en-1-ynyl]phenyl]pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid (CID 21102408) is 3-[4-[(E)-5-[3-[(E)-5-[4-(2-carboxy-2-ethoxyethyl)phenoxy]pent-3-en-1-ynyl]phenyl]pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for 3-[4-[(E)-5-[3-[(E)-5-[4-(2-carboxy-2-ethoxyethyl)phenoxy]pent-3-en-1-ynyl]phenyl]pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for 3-[4-[(E)-5-[3-[(E)-5-[4-(2-carboxy-2-ethoxyethyl)phenoxy]pent-3-en-1-ynyl]phenyl]pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OC/C=C/C#Cc2cccc(C#C/C=C/COc3ccc(CC(OCC)C(=O)O)cc3)c2)cc1)C(=O)O.

What is the InChIKey of 3-[4-[(E)-5-[3-[(E)-5-[4-(2-carboxy-2-ethoxyethyl)phenoxy]pent-3-en-1-ynyl]phenyl]pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is LMKKIEZOWSKCSP-NXZHAISVSA-N. The full InChI is InChI=1S/C38H38O8/c1-3-43-35(37(39)40)27-31-16-20-33(21-17-31)45-24-9-5-7-12-29-14-11-15-30(26-29)13-8-6-10-25-46-34-22-18-32(19-23-34)28-36(38(41)42)44-4-2/h5-6,9-11,14-23,26,35-36H,3-4,24-25,27-28H2,1-2H3,(H,39,40)(H,41,42)/b9-5+,10-6+.

What are the key properties of 3-[4-[(E)-5-[3-[(E)-5-[4-(2-carboxy-2-ethoxyethyl)phenoxy]pent-3-en-1-ynyl]phenyl]pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid?

3-[4-[(E)-5-[3-[(E)-5-[4-(2-carboxy-2-ethoxyethyl)phenoxy]pent-3-en-1-ynyl]phenyl]pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 622.71 g/mol, XLogP of 5.72, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(E)-5-[3-[(E)-5-[4-(2-carboxy-2-ethoxyethyl)phenoxy]pent-3-en-1-ynyl]phenyl]pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 21102408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).