5-methoxy-4-phenyl-1-benzoxepine-3-carbonitrile

C₁₈H₁₃NO₂ — CID 86220398

About 5-methoxy-4-phenyl-1-benzoxepine-3-carbonitrile

5-methoxy-4-phenyl-1-benzoxepine-3-carbonitrile (PubChem CID 86220398) has the molecular formula C₁₈H₁₃NO₂ and a molecular weight of 275.31 g/mol. Its IUPAC name is 5-methoxy-4-phenyl-1-benzoxepine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-methoxy-4-phenyl-1-benzoxepine-3-carbonitrile
• PubChem CID: 86220398
• Molecular Formula: C₁₈H₁₃NO₂
• Molecular Weight: 275.31 g/mol
• Exact Mass: 275.09
• IUPAC Name: 5-methoxy-4-phenyl-1-benzoxepine-3-carbonitrile
• SMILES: COC1=C(c2ccccc2)C(C#N)=COc2ccccc21
• InChI: InChI=1S/C18H13NO2/c1-20-18-15-9-5-6-10-16(15)21-12-14(11-19)17(18)13-7-3-2-4-8-13/h2-10,12H,1H3
• InChIKey: FLNACJWWGKJEPY-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 42.25 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	275.31
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-phenyl-1-benzoxepine-3-carbonitrile?

The IUPAC name of 5-methoxy-4-phenyl-1-benzoxepine-3-carbonitrile (CID 86220398) is 5-methoxy-4-phenyl-1-benzoxepine-3-carbonitrile.

What is the SMILES notation for 5-methoxy-4-phenyl-1-benzoxepine-3-carbonitrile?

The canonical SMILES for 5-methoxy-4-phenyl-1-benzoxepine-3-carbonitrile is COC1=C(c2ccccc2)C(C#N)=COc2ccccc21.

What is the InChIKey of 5-methoxy-4-phenyl-1-benzoxepine-3-carbonitrile?

The InChIKey is FLNACJWWGKJEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO2/c1-20-18-15-9-5-6-10-16(15)21-12-14(11-19)17(18)13-7-3-2-4-8-13/h2-10,12H,1H3.

What are the key properties of 5-methoxy-4-phenyl-1-benzoxepine-3-carbonitrile?

5-methoxy-4-phenyl-1-benzoxepine-3-carbonitrile has a molecular weight of 275.31 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methoxy-4-phenyl-1-benzoxepine-3-carbonitrile is sourced from PubChem (CID 86220398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 86220398 — identifiers, structure, computed properties (public domain)

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