3-[(4-butylphenyl)methoxy]benzene-1,2-dicarbonitrile

C19H18N2O — CID 71350999

IUPAC3-[(4-butylphenyl)methoxy]benzene-1,2-dicarbonitrile
SMILESCCCCc1ccc(COc2cccc(C#N)c2C#N)cc1
InChIInChI=1S/C19H18N2O/c1-2-3-5-15-8-10-16(11-9-15)14-22-19-7-4-6-17(12-20)18(19)13-21/h4,6-11H,2-3,5,14H2,1H3
InChIKeyPENJPDXEMYZRRI-UHFFFAOYSA-N
MW290.37 g/mol
LogP4.35
Rot. Bonds6

About 3-[(4-butylphenyl)methoxy]benzene-1,2-dicarbonitrile

3-[(4-butylphenyl)methoxy]benzene-1,2-dicarbonitrile (PubChem CID 71350999) has the molecular formula C19H18N2O and a molecular weight of 290.37 g/mol. Its IUPAC name is 3-[(4-butylphenyl)methoxy]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-[(4-butylphenyl)methoxy]benzene-1,2-dicarbonitrile
PubChem CID71350999
Molecular FormulaC19H18N2O
Molecular Weight290.37 g/mol
Exact Mass290.14
IUPAC Name3-[(4-butylphenyl)methoxy]benzene-1,2-dicarbonitrile
SMILESCCCCc1ccc(COc2cccc(C#N)c2C#N)cc1
InChIInChI=1S/C19H18N2O/c1-2-3-5-15-8-10-16(11-9-15)14-22-19-7-4-6-17(12-20)18(19)13-21/h4,6-11H,2-3,5,14H2,1H3
InChIKeyPENJPDXEMYZRRI-UHFFFAOYSA-N
XLogP4.35
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-butylphenyl)methoxy]benzene-1,2-dicarbonitrile?
The IUPAC name of 3-[(4-butylphenyl)methoxy]benzene-1,2-dicarbonitrile (CID 71350999) is 3-[(4-butylphenyl)methoxy]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-[(4-butylphenyl)methoxy]benzene-1,2-dicarbonitrile?
The canonical SMILES for 3-[(4-butylphenyl)methoxy]benzene-1,2-dicarbonitrile is CCCCc1ccc(COc2cccc(C#N)c2C#N)cc1.
What is the InChIKey of 3-[(4-butylphenyl)methoxy]benzene-1,2-dicarbonitrile?
The InChIKey is PENJPDXEMYZRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O/c1-2-3-5-15-8-10-16(11-9-15)14-22-19-7-4-6-17(12-20)18(19)13-21/h4,6-11H,2-3,5,14H2,1H3.
What are the key properties of 3-[(4-butylphenyl)methoxy]benzene-1,2-dicarbonitrile?
3-[(4-butylphenyl)methoxy]benzene-1,2-dicarbonitrile has a molecular weight of 290.37 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-butylphenyl)methoxy]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 71350999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).