3-[4-[(E)-5-(3,5-dichlorophenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid

C22H20Cl2O4 — CID 18522371

About 3-[4-[(E)-5-(3,5-dichlorophenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[(E)-5-(3,5-dichlorophenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 18522371) has the molecular formula C22H20Cl2O4 and a molecular weight of 419.30 g/mol. Its IUPAC name is 3-[4-[(E)-5-(3,5-dichlorophenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(E)-5-(3,5-dichlorophenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 18522371
• Molecular Formula: C22H20Cl2O4
• Molecular Weight: 419.30 g/mol
• Exact Mass: 418.07
• IUPAC Name: 3-[4-[(E)-5-(3,5-dichlorophenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OC/C=C/C#Cc2cc(Cl)cc(Cl)c2)cc1)C(=O)O
• InChI: InChI=1S/C22H20Cl2O4/c1-2-27-21(22(25)26)14-16-7-9-20(10-8-16)28-11-5-3-4-6-17-12-18(23)15-19(24)13-17/h3,5,7-10,12-13,15,21H,2,11,14H2,1H3,(H,25,26)/b5-3+
• InChIKey: IMMBCQQONYQDPO-HWKANZROSA-N
• XLogP: 5.01
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.30
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-(3,5-dichlorophenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[(E)-5-(3,5-dichlorophenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid (CID 18522371) is 3-[4-[(E)-5-(3,5-dichlorophenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for 3-[4-[(E)-5-(3,5-dichlorophenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for 3-[4-[(E)-5-(3,5-dichlorophenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OC/C=C/C#Cc2cc(Cl)cc(Cl)c2)cc1)C(=O)O.

What is the InChIKey of 3-[4-[(E)-5-(3,5-dichlorophenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is IMMBCQQONYQDPO-HWKANZROSA-N. The full InChI is InChI=1S/C22H20Cl2O4/c1-2-27-21(22(25)26)14-16-7-9-20(10-8-16)28-11-5-3-4-6-17-12-18(23)15-19(24)13-17/h3,5,7-10,12-13,15,21H,2,11,14H2,1H3,(H,25,26)/b5-3+.

What are the key properties of 3-[4-[(E)-5-(3,5-dichlorophenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid?

3-[4-[(E)-5-(3,5-dichlorophenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 419.30 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(E)-5-(3,5-dichlorophenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 18522371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).