(E)-3-[3-ethoxy-4-(2-phenylethoxy)phenyl]-1-phenylprop-2-en-1-one

C₂₅H₂₄O₃ — CID 50884823

About (E)-3-[3-ethoxy-4-(2-phenylethoxy)phenyl]-1-phenylprop-2-en-1-one

(E)-3-[3-ethoxy-4-(2-phenylethoxy)phenyl]-1-phenylprop-2-en-1-one (PubChem CID 50884823) has the molecular formula C₂₅H₂₄O₃ and a molecular weight of 372.46 g/mol. Its IUPAC name is (E)-3-[3-ethoxy-4-(2-phenylethoxy)phenyl]-1-phenylprop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[3-ethoxy-4-(2-phenylethoxy)phenyl]-1-phenylprop-2-en-1-one
• PubChem CID: 50884823
• Molecular Formula: C₂₅H₂₄O₃
• Molecular Weight: 372.46 g/mol
• Exact Mass: 372.17
• IUPAC Name: (E)-3-[3-ethoxy-4-(2-phenylethoxy)phenyl]-1-phenylprop-2-en-1-one
• SMILES: CCOc1cc(/C=C/C(=O)c2ccccc2)ccc1OCCc1ccccc1
• InChI: InChI=1S/C25H24O3/c1-2-27-25-19-21(13-15-23(26)22-11-7-4-8-12-22)14-16-24(25)28-18-17-20-9-5-3-6-10-20/h3-16,19H,2,17-18H2,1H3/b15-13+
• InChIKey: QLASACIIPWBSLL-FYWRMAATSA-N
• XLogP: 5.60
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	372.46
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-ethoxy-4-(2-phenylethoxy)phenyl]-1-phenylprop-2-en-1-one?

The IUPAC name of (E)-3-[3-ethoxy-4-(2-phenylethoxy)phenyl]-1-phenylprop-2-en-1-one (CID 50884823) is (E)-3-[3-ethoxy-4-(2-phenylethoxy)phenyl]-1-phenylprop-2-en-1-one.

What is the SMILES notation for (E)-3-[3-ethoxy-4-(2-phenylethoxy)phenyl]-1-phenylprop-2-en-1-one?

The canonical SMILES for (E)-3-[3-ethoxy-4-(2-phenylethoxy)phenyl]-1-phenylprop-2-en-1-one is CCOc1cc(/C=C/C(=O)c2ccccc2)ccc1OCCc1ccccc1.

What is the InChIKey of (E)-3-[3-ethoxy-4-(2-phenylethoxy)phenyl]-1-phenylprop-2-en-1-one?

The InChIKey is QLASACIIPWBSLL-FYWRMAATSA-N. The full InChI is InChI=1S/C25H24O3/c1-2-27-25-19-21(13-15-23(26)22-11-7-4-8-12-22)14-16-24(25)28-18-17-20-9-5-3-6-10-20/h3-16,19H,2,17-18H2,1H3/b15-13+.

What are the key properties of (E)-3-[3-ethoxy-4-(2-phenylethoxy)phenyl]-1-phenylprop-2-en-1-one?

(E)-3-[3-ethoxy-4-(2-phenylethoxy)phenyl]-1-phenylprop-2-en-1-one has a molecular weight of 372.46 g/mol, XLogP of 5.60, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-ethoxy-4-(2-phenylethoxy)phenyl]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 50884823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 50884823 — identifiers, structure, computed properties (public domain)

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