2-[(4-prop-2-ynoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one

C₂₀H₁₆O₂ — CID 175422921

About 2-[(4-prop-2-ynoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one

2-[(4-prop-2-ynoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one (PubChem CID 175422921) has the molecular formula C₂₀H₁₆O₂ and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-[(4-prop-2-ynoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one.

Molecular Properties

• Compound Name: 2-[(4-prop-2-ynoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
• PubChem CID: 175422921
• Molecular Formula: C₂₀H₁₆O₂
• Molecular Weight: 288.35 g/mol
• Exact Mass: 288.12
• IUPAC Name: 2-[(4-prop-2-ynoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
• SMILES: C#CCOc1ccc(C=C2CCc3ccccc3C2=O)cc1
• InChI: InChI=1S/C20H16O2/c1-2-13-22-18-11-7-15(8-12-18)14-17-10-9-16-5-3-4-6-19(16)20(17)21/h1,3-8,11-12,14H,9-10,13H2
• InChIKey: RBKURESHIRPVGC-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	288.35
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-prop-2-ynoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one?

The IUPAC name of 2-[(4-prop-2-ynoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one (CID 175422921) is 2-[(4-prop-2-ynoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one.

What is the SMILES notation for 2-[(4-prop-2-ynoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one?

The canonical SMILES for 2-[(4-prop-2-ynoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one is C#CCOc1ccc(C=C2CCc3ccccc3C2=O)cc1.

What is the InChIKey of 2-[(4-prop-2-ynoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one?

The InChIKey is RBKURESHIRPVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O2/c1-2-13-22-18-11-7-15(8-12-18)14-17-10-9-16-5-3-4-6-19(16)20(17)21/h1,3-8,11-12,14H,9-10,13H2.

What are the key properties of 2-[(4-prop-2-ynoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one?

2-[(4-prop-2-ynoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one has a molecular weight of 288.35 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-prop-2-ynoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 175422921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175422921 — identifiers, structure, computed properties (public domain)

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