(2E,4E)-5-[(4-chlorophenyl)methoxy]-2-ethenylpenta-2,4-dienenitrile

C14H12ClNO — CID 138660134

IUPAC(2E,4E)-5-[(4-chlorophenyl)methoxy]-2-ethenylpenta-2,4-dienenitrile
SMILESC=C/C(C#N)=C\C=C\OCc1ccc(Cl)cc1
InChIInChI=1S/C14H12ClNO/c1-2-12(10-16)4-3-9-17-11-13-5-7-14(15)8-6-13/h2-9H,1,11H2/b9-3+,12-4+
InChIKeyDOMLLVLDTKZUID-KGNILVOKSA-N
MW245.71 g/mol
LogP4.01
Rot. Bonds5

About (2E,4E)-5-[(4-chlorophenyl)methoxy]-2-ethenylpenta-2,4-dienenitrile

(2E,4E)-5-[(4-chlorophenyl)methoxy]-2-ethenylpenta-2,4-dienenitrile (PubChem CID 138660134) has the molecular formula C14H12ClNO and a molecular weight of 245.71 g/mol. Its IUPAC name is (2E,4E)-5-[(4-chlorophenyl)methoxy]-2-ethenylpenta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4E)-5-[(4-chlorophenyl)methoxy]-2-ethenylpenta-2,4-dienenitrile
PubChem CID138660134
Molecular FormulaC14H12ClNO
Molecular Weight245.71 g/mol
Exact Mass245.06
IUPAC Name(2E,4E)-5-[(4-chlorophenyl)methoxy]-2-ethenylpenta-2,4-dienenitrile
SMILESC=C/C(C#N)=C\C=C\OCc1ccc(Cl)cc1
InChIInChI=1S/C14H12ClNO/c1-2-12(10-16)4-3-9-17-11-13-5-7-14(15)8-6-13/h2-9H,1,11H2/b9-3+,12-4+
InChIKeyDOMLLVLDTKZUID-KGNILVOKSA-N
XLogP4.01
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[(4-chlorophenyl)methoxy]-2-ethenylpenta-2,4-dienenitrile?
The IUPAC name of (2E,4E)-5-[(4-chlorophenyl)methoxy]-2-ethenylpenta-2,4-dienenitrile (CID 138660134) is (2E,4E)-5-[(4-chlorophenyl)methoxy]-2-ethenylpenta-2,4-dienenitrile.
What is the SMILES notation for (2E,4E)-5-[(4-chlorophenyl)methoxy]-2-ethenylpenta-2,4-dienenitrile?
The canonical SMILES for (2E,4E)-5-[(4-chlorophenyl)methoxy]-2-ethenylpenta-2,4-dienenitrile is C=C/C(C#N)=C\C=C\OCc1ccc(Cl)cc1.
What is the InChIKey of (2E,4E)-5-[(4-chlorophenyl)methoxy]-2-ethenylpenta-2,4-dienenitrile?
The InChIKey is DOMLLVLDTKZUID-KGNILVOKSA-N. The full InChI is InChI=1S/C14H12ClNO/c1-2-12(10-16)4-3-9-17-11-13-5-7-14(15)8-6-13/h2-9H,1,11H2/b9-3+,12-4+.
What are the key properties of (2E,4E)-5-[(4-chlorophenyl)methoxy]-2-ethenylpenta-2,4-dienenitrile?
(2E,4E)-5-[(4-chlorophenyl)methoxy]-2-ethenylpenta-2,4-dienenitrile has a molecular weight of 245.71 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[(4-chlorophenyl)methoxy]-2-ethenylpenta-2,4-dienenitrile is sourced from PubChem (CID 138660134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).