4-[4-[(E)-hept-3-enoxy]phenyl]benzonitrile

C20H21NO — CID 70154203

IUPAC4-[4-[(E)-hept-3-enoxy]phenyl]benzonitrile
SMILESCCC/C=C/CCOc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C20H21NO/c1-2-3-4-5-6-15-22-20-13-11-19(12-14-20)18-9-7-17(16-21)8-10-18/h4-5,7-14H,2-3,6,15H2,1H3/b5-4+
InChIKeyCMIDZJHQBVSABR-SNAWJCMRSA-N
MW291.39 g/mol
LogP5.35
Rot. Bonds7

About 4-[4-[(E)-hept-3-enoxy]phenyl]benzonitrile

4-[4-[(E)-hept-3-enoxy]phenyl]benzonitrile (PubChem CID 70154203) has the molecular formula C20H21NO and a molecular weight of 291.39 g/mol. Its IUPAC name is 4-[4-[(E)-hept-3-enoxy]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(E)-hept-3-enoxy]phenyl]benzonitrile
PubChem CID70154203
Molecular FormulaC20H21NO
Molecular Weight291.39 g/mol
Exact Mass291.16
IUPAC Name4-[4-[(E)-hept-3-enoxy]phenyl]benzonitrile
SMILESCCC/C=C/CCOc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C20H21NO/c1-2-3-4-5-6-15-22-20-13-11-19(12-14-20)18-9-7-17(16-21)8-10-18/h4-5,7-14H,2-3,6,15H2,1H3/b5-4+
InChIKeyCMIDZJHQBVSABR-SNAWJCMRSA-N
XLogP5.35
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.39
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-hex-2-enoxyphenyl)benzonitrile
CID 54202434
4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371
4-[4-[5-[(Z)-pent-3-enoxy]pyrimidin-2-yl]phenyl]benzonitrile
CID 70153434
4-[4-(4-oct-3-ynoxyphenyl)phenyl]benzonitrile
CID 101464591
4-(6-butoxynaphthalen-2-yl)benzonitrile
CID 13450021
4-decoxybenzonitrile
CID 19021371
4-[2-[4-(4-octoxyphenyl)phenyl]ethyl]benzonitrile
CID 71401201
4-[4-(5-hept-4-enoxypyrimidin-2-yl)phenyl]benzonitrile
CID 70153530
4-[4-[(E)-but-2-enoxy]phenyl]benzonitrile
CID 70154357
4-[2-(4-ethoxyphenoxy)ethoxy]benzonitrile
CID 43213507
(2R)-2-[4-(4-oct-3-enoxyphenyl)phenyl]sulfanylpropanenitrile
CID 70387280
4-[2-(2-butoxyethoxy)ethoxy]benzonitrile
CID 43289691

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-hept-3-enoxy]phenyl]benzonitrile?
The IUPAC name of 4-[4-[(E)-hept-3-enoxy]phenyl]benzonitrile (CID 70154203) is 4-[4-[(E)-hept-3-enoxy]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[(E)-hept-3-enoxy]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[(E)-hept-3-enoxy]phenyl]benzonitrile is CCC/C=C/CCOc1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[4-[(E)-hept-3-enoxy]phenyl]benzonitrile?
The InChIKey is CMIDZJHQBVSABR-SNAWJCMRSA-N. The full InChI is InChI=1S/C20H21NO/c1-2-3-4-5-6-15-22-20-13-11-19(12-14-20)18-9-7-17(16-21)8-10-18/h4-5,7-14H,2-3,6,15H2,1H3/b5-4+.
What are the key properties of 4-[4-[(E)-hept-3-enoxy]phenyl]benzonitrile?
4-[4-[(E)-hept-3-enoxy]phenyl]benzonitrile has a molecular weight of 291.39 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-hept-3-enoxy]phenyl]benzonitrile is sourced from PubChem (CID 70154203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).