2-[(E)-1-phenylhept-6-en-3-ylideneamino]oxybenzonitrile

C20H20N2O — CID 177463289

IUPAC2-[(E)-1-phenylhept-6-en-3-ylideneamino]oxybenzonitrile
SMILESC=CCC/C(CCc1ccccc1)=N\Oc1ccccc1C#N
InChIInChI=1S/C20H20N2O/c1-2-3-12-19(15-14-17-9-5-4-6-10-17)22-23-20-13-8-7-11-18(20)16-21/h2,4-11,13H,1,3,12,14-15H2/b22-19+
InChIKeyZDJNRLNBTAVPIE-ZBJSNUHESA-N
MW304.39 g/mol
LogP4.89
Rot. Bonds8

About 2-[(E)-1-phenylhept-6-en-3-ylideneamino]oxybenzonitrile

2-[(E)-1-phenylhept-6-en-3-ylideneamino]oxybenzonitrile (PubChem CID 177463289) has the molecular formula C20H20N2O and a molecular weight of 304.39 g/mol. Its IUPAC name is 2-[(E)-1-phenylhept-6-en-3-ylideneamino]oxybenzonitrile.

Molecular Properties

Compound Name2-[(E)-1-phenylhept-6-en-3-ylideneamino]oxybenzonitrile
PubChem CID177463289
Molecular FormulaC20H20N2O
Molecular Weight304.39 g/mol
Exact Mass304.16
IUPAC Name2-[(E)-1-phenylhept-6-en-3-ylideneamino]oxybenzonitrile
SMILESC=CCC/C(CCc1ccccc1)=N\Oc1ccccc1C#N
InChIInChI=1S/C20H20N2O/c1-2-3-12-19(15-14-17-9-5-4-6-10-17)22-23-20-13-8-7-11-18(20)16-21/h2,4-11,13H,1,3,12,14-15H2/b22-19+
InChIKeyZDJNRLNBTAVPIE-ZBJSNUHESA-N
XLogP4.89
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-phenylhept-6-en-3-ylideneamino]oxybenzonitrile?
The IUPAC name of 2-[(E)-1-phenylhept-6-en-3-ylideneamino]oxybenzonitrile (CID 177463289) is 2-[(E)-1-phenylhept-6-en-3-ylideneamino]oxybenzonitrile.
What is the SMILES notation for 2-[(E)-1-phenylhept-6-en-3-ylideneamino]oxybenzonitrile?
The canonical SMILES for 2-[(E)-1-phenylhept-6-en-3-ylideneamino]oxybenzonitrile is C=CCC/C(CCc1ccccc1)=N\Oc1ccccc1C#N.
What is the InChIKey of 2-[(E)-1-phenylhept-6-en-3-ylideneamino]oxybenzonitrile?
The InChIKey is ZDJNRLNBTAVPIE-ZBJSNUHESA-N. The full InChI is InChI=1S/C20H20N2O/c1-2-3-12-19(15-14-17-9-5-4-6-10-17)22-23-20-13-8-7-11-18(20)16-21/h2,4-11,13H,1,3,12,14-15H2/b22-19+.
What are the key properties of 2-[(E)-1-phenylhept-6-en-3-ylideneamino]oxybenzonitrile?
2-[(E)-1-phenylhept-6-en-3-ylideneamino]oxybenzonitrile has a molecular weight of 304.39 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-phenylhept-6-en-3-ylideneamino]oxybenzonitrile is sourced from PubChem (CID 177463289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).