(2S)-2-ethoxy-3-[4-[(E)-3-methyl-5-naphthalen-1-ylpent-2-en-4-ynoxy]phenyl]propanoic acid

C27H26O4 — CID 10273235

About (2S)-2-ethoxy-3-[4-[(E)-3-methyl-5-naphthalen-1-ylpent-2-en-4-ynoxy]phenyl]propanoic acid

(2S)-2-ethoxy-3-[4-[(E)-3-methyl-5-naphthalen-1-ylpent-2-en-4-ynoxy]phenyl]propanoic acid (PubChem CID 10273235) has the molecular formula C27H26O4 and a molecular weight of 414.50 g/mol. Its IUPAC name is (2S)-2-ethoxy-3-[4-[(E)-3-methyl-5-naphthalen-1-ylpent-2-en-4-ynoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-ethoxy-3-[4-[(E)-3-methyl-5-naphthalen-1-ylpent-2-en-4-ynoxy]phenyl]propanoic acid
• PubChem CID: 10273235
• Molecular Formula: C27H26O4
• Molecular Weight: 414.50 g/mol
• Exact Mass: 414.18
• IUPAC Name: (2S)-2-ethoxy-3-[4-[(E)-3-methyl-5-naphthalen-1-ylpent-2-en-4-ynoxy]phenyl]propanoic acid
• SMILES: CCO[C@@H](Cc1ccc(OC/C=C(\C)C#Cc2cccc3ccccc23)cc1)C(=O)O
• InChI: InChI=1S/C27H26O4/c1-3-30-26(27(28)29)19-21-12-15-24(16-13-21)31-18-17-20(2)11-14-23-9-6-8-22-7-4-5-10-25(22)23/h4-10,12-13,15-17,26H,3,18-19H2,1-2H3,(H,28,29)/b20-17+/t26-/m0/s1
• InChIKey: QDLLZQHWSYAJFO-GDNFTRMYSA-N
• XLogP: 5.25
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.50
LogP ≤ 5	5.25
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 (2S)-2-ethoxy-3-[4-[(E)-3-methyl-5-naphthalen-1-ylpent-2-en-4-ynoxy]phenyl]propanoic acid?

The IUPAC name of (2S)-2-ethoxy-3-[4-[(E)-3-methyl-5-naphthalen-1-ylpent-2-en-4-ynoxy]phenyl]propanoic acid (CID 10273235) is (2S)-2-ethoxy-3-[4-[(E)-3-methyl-5-naphthalen-1-ylpent-2-en-4-ynoxy]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-ethoxy-3-[4-[(E)-3-methyl-5-naphthalen-1-ylpent-2-en-4-ynoxy]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-ethoxy-3-[4-[(E)-3-methyl-5-naphthalen-1-ylpent-2-en-4-ynoxy]phenyl]propanoic acid is CCO[C@@H](Cc1ccc(OC/C=C(\C)C#Cc2cccc3ccccc23)cc1)C(=O)O.

What is the InChIKey of (2S)-2-ethoxy-3-[4-[(E)-3-methyl-5-naphthalen-1-ylpent-2-en-4-ynoxy]phenyl]propanoic acid?

The InChIKey is QDLLZQHWSYAJFO-GDNFTRMYSA-N. The full InChI is InChI=1S/C27H26O4/c1-3-30-26(27(28)29)19-21-12-15-24(16-13-21)31-18-17-20(2)11-14-23-9-6-8-22-7-4-5-10-25(22)23/h4-10,12-13,15-17,26H,3,18-19H2,1-2H3,(H,28,29)/b20-17+/t26-/m0/s1.

What are the key properties of (2S)-2-ethoxy-3-[4-[(E)-3-methyl-5-naphthalen-1-ylpent-2-en-4-ynoxy]phenyl]propanoic acid?

(2S)-2-ethoxy-3-[4-[(E)-3-methyl-5-naphthalen-1-ylpent-2-en-4-ynoxy]phenyl]propanoic acid has a molecular weight of 414.50 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-ethoxy-3-[4-[(E)-3-methyl-5-naphthalen-1-ylpent-2-en-4-ynoxy]phenyl]propanoic acid is sourced from PubChem (CID 10273235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).