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

C22H19BrI2O4 — CID 173170796

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

3-[3-bromo-4-[5-(3,5-diiodophenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 173170796) has the molecular formula C22H19BrI2O4 and a molecular weight of 681.10 g/mol. Its IUPAC name is 3-[3-bromo-4-[5-(3,5-diiodophenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[3-bromo-4-[5-(3,5-diiodophenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 173170796
• Molecular Formula: C22H19BrI2O4
• Molecular Weight: 681.10 g/mol
• Exact Mass: 679.86
• IUPAC Name: 3-[3-bromo-4-[5-(3,5-diiodophenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCC=CC#Cc2cc(I)cc(I)c2)c(Br)c1)C(=O)O
• InChI: InChI=1S/C22H19BrI2O4/c1-2-28-21(22(26)27)13-16-7-8-20(19(23)12-16)29-9-5-3-4-6-15-10-17(24)14-18(25)11-15/h3,5,7-8,10-12,14,21H,2,9,13H2,1H3,(H,26,27)
• InChIKey: PJYUAHIPEVQXSN-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.10
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-4-[5-(3,5-diiodophenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[3-bromo-4-[5-(3,5-diiodophenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid (CID 173170796) is 3-[3-bromo-4-[5-(3,5-diiodophenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid.

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

The canonical SMILES for 3-[3-bromo-4-[5-(3,5-diiodophenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCC=CC#Cc2cc(I)cc(I)c2)c(Br)c1)C(=O)O.

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

The InChIKey is PJYUAHIPEVQXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrI2O4/c1-2-28-21(22(26)27)13-16-7-8-20(19(23)12-16)29-9-5-3-4-6-15-10-17(24)14-18(25)11-15/h3,5,7-8,10-12,14,21H,2,9,13H2,1H3,(H,26,27).

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

3-[3-bromo-4-[5-(3,5-diiodophenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 681.10 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-bromo-4-[5-(3,5-diiodophenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 173170796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).