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

C26H29BrO6 — CID 87841113

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

(2S)-3-[3-bromo-4-[(E)-5-(3,5-diethoxyphenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 87841113) has the molecular formula C26H29BrO6 and a molecular weight of 517.42 g/mol. Its IUPAC name is (2S)-3-[3-bromo-4-[(E)-5-(3,5-diethoxyphenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[3-bromo-4-[(E)-5-(3,5-diethoxyphenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 87841113
• Molecular Formula: C26H29BrO6
• Molecular Weight: 517.42 g/mol
• Exact Mass: 516.11
• IUPAC Name: (2S)-3-[3-bromo-4-[(E)-5-(3,5-diethoxyphenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOc1cc(C#C/C=C/COc2ccc(C[C@H](OCC)C(=O)O)cc2Br)cc(OCC)c1
• InChI: InChI=1S/C26H29BrO6/c1-4-30-21-14-19(15-22(18-21)31-5-2)10-8-7-9-13-33-24-12-11-20(16-23(24)27)17-25(26(28)29)32-6-3/h7,9,11-12,14-16,18,25H,4-6,13,17H2,1-3H3,(H,28,29)/b9-7+/t25-/m0/s1
• InChIKey: ZMKQUCYAPRDAFO-PMDNVAFQSA-N
• XLogP: 5.27
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.42
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-3-[3-bromo-4-[(E)-5-(3,5-diethoxyphenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid (CID 87841113) is (2S)-3-[3-bromo-4-[(E)-5-(3,5-diethoxyphenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid.

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

The canonical SMILES for (2S)-3-[3-bromo-4-[(E)-5-(3,5-diethoxyphenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid is CCOc1cc(C#C/C=C/COc2ccc(C[C@H](OCC)C(=O)O)cc2Br)cc(OCC)c1.

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

The InChIKey is ZMKQUCYAPRDAFO-PMDNVAFQSA-N. The full InChI is InChI=1S/C26H29BrO6/c1-4-30-21-14-19(15-22(18-21)31-5-2)10-8-7-9-13-33-24-12-11-20(16-23(24)27)17-25(26(28)29)32-6-3/h7,9,11-12,14-16,18,25H,4-6,13,17H2,1-3H3,(H,28,29)/b9-7+/t25-/m0/s1.

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

(2S)-3-[3-bromo-4-[(E)-5-(3,5-diethoxyphenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 517.42 g/mol, XLogP of 5.27, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[3-bromo-4-[(E)-5-(3,5-diethoxyphenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 87841113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).