4-[4-(4-methylphthalazin-1-yl)oxyphenyl]benzonitrile

C22H15N3O — CID 24604702

IUPAC4-[4-(4-methylphthalazin-1-yl)oxyphenyl]benzonitrile
SMILESCc1nnc(Oc2ccc(-c3ccc(C#N)cc3)cc2)c2ccccc12
InChIInChI=1S/C22H15N3O/c1-15-20-4-2-3-5-21(20)22(25-24-15)26-19-12-10-18(11-13-19)17-8-6-16(14-23)7-9-17/h2-13H,1H3
InChIKeyGWGAKWTUTIQSMM-UHFFFAOYSA-N
MW337.38 g/mol
LogP5.27
Rot. Bonds3

About 4-[4-(4-methylphthalazin-1-yl)oxyphenyl]benzonitrile

4-[4-(4-methylphthalazin-1-yl)oxyphenyl]benzonitrile (PubChem CID 24604702) has the molecular formula C22H15N3O and a molecular weight of 337.38 g/mol. Its IUPAC name is 4-[4-(4-methylphthalazin-1-yl)oxyphenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(4-methylphthalazin-1-yl)oxyphenyl]benzonitrile
PubChem CID24604702
Molecular FormulaC22H15N3O
Molecular Weight337.38 g/mol
Exact Mass337.12
IUPAC Name4-[4-(4-methylphthalazin-1-yl)oxyphenyl]benzonitrile
SMILESCc1nnc(Oc2ccc(-c3ccc(C#N)cc3)cc2)c2ccccc12
InChIInChI=1S/C22H15N3O/c1-15-20-4-2-3-5-21(20)22(25-24-15)26-19-12-10-18(11-13-19)17-8-6-16(14-23)7-9-17/h2-13H,1H3
InChIKeyGWGAKWTUTIQSMM-UHFFFAOYSA-N
XLogP5.27
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.38
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[4-(4-methylphthalazin-1-yl)oxyphenyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylphthalazin-1-yl)oxyphenyl]benzonitrile?
The IUPAC name of 4-[4-(4-methylphthalazin-1-yl)oxyphenyl]benzonitrile (CID 24604702) is 4-[4-(4-methylphthalazin-1-yl)oxyphenyl]benzonitrile.
What is the SMILES notation for 4-[4-(4-methylphthalazin-1-yl)oxyphenyl]benzonitrile?
The canonical SMILES for 4-[4-(4-methylphthalazin-1-yl)oxyphenyl]benzonitrile is Cc1nnc(Oc2ccc(-c3ccc(C#N)cc3)cc2)c2ccccc12.
What is the InChIKey of 4-[4-(4-methylphthalazin-1-yl)oxyphenyl]benzonitrile?
The InChIKey is GWGAKWTUTIQSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O/c1-15-20-4-2-3-5-21(20)22(25-24-15)26-19-12-10-18(11-13-19)17-8-6-16(14-23)7-9-17/h2-13H,1H3.
What are the key properties of 4-[4-(4-methylphthalazin-1-yl)oxyphenyl]benzonitrile?
4-[4-(4-methylphthalazin-1-yl)oxyphenyl]benzonitrile has a molecular weight of 337.38 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylphthalazin-1-yl)oxyphenyl]benzonitrile is sourced from PubChem (CID 24604702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).