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

C18H13NO2 — CID 86220398

IUPAC5-methoxy-4-phenyl-1-benzoxepine-3-carbonitrile
SMILESCOC1=C(c2ccccc2)C(C#N)=COc2ccccc21
InChIInChI=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
InChIKeyFLNACJWWGKJEPY-UHFFFAOYSA-N
MW275.31 g/mol
LogP4.00
Rot. Bonds2

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 Name5-methoxy-4-phenyl-1-benzoxepine-3-carbonitrile
PubChem CID86220398
Molecular FormulaC18H13NO2
Molecular Weight275.31 g/mol
Exact Mass275.09
IUPAC Name5-methoxy-4-phenyl-1-benzoxepine-3-carbonitrile
SMILESCOC1=C(c2ccccc2)C(C#N)=COc2ccccc21
InChIInChI=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
InChIKeyFLNACJWWGKJEPY-UHFFFAOYSA-N
XLogP4.00
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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).