1-(2,5-dimethylphenoxy)-4-phenylphthalazine

C22H18N2O — CID 12797806

IUPAC1-(2,5-dimethylphenoxy)-4-phenylphthalazine
SMILESCc1ccc(C)c(Oc2nnc(-c3ccccc3)c3ccccc23)c1
InChIInChI=1S/C22H18N2O/c1-15-12-13-16(2)20(14-15)25-22-19-11-7-6-10-18(19)21(23-24-22)17-8-4-3-5-9-17/h3-14H,1-2H3
InChIKeyTWIRDKAZASCDRR-UHFFFAOYSA-N
MW326.40 g/mol
LogP5.71
Rot. Bonds3

About 1-(2,5-dimethylphenoxy)-4-phenylphthalazine

1-(2,5-dimethylphenoxy)-4-phenylphthalazine (PubChem CID 12797806) has the molecular formula C22H18N2O and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-(2,5-dimethylphenoxy)-4-phenylphthalazine.

Molecular Properties

Compound Name1-(2,5-dimethylphenoxy)-4-phenylphthalazine
PubChem CID12797806
Molecular FormulaC22H18N2O
Molecular Weight326.40 g/mol
Exact Mass326.14
IUPAC Name1-(2,5-dimethylphenoxy)-4-phenylphthalazine
SMILESCc1ccc(C)c(Oc2nnc(-c3ccccc3)c3ccccc23)c1
InChIInChI=1S/C22H18N2O/c1-15-12-13-16(2)20(14-15)25-22-19-11-7-6-10-18(19)21(23-24-22)17-8-4-3-5-9-17/h3-14H,1-2H3
InChIKeyTWIRDKAZASCDRR-UHFFFAOYSA-N
XLogP5.71
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.40
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenoxy)-4-phenylphthalazine?
The IUPAC name of 1-(2,5-dimethylphenoxy)-4-phenylphthalazine (CID 12797806) is 1-(2,5-dimethylphenoxy)-4-phenylphthalazine.
What is the SMILES notation for 1-(2,5-dimethylphenoxy)-4-phenylphthalazine?
The canonical SMILES for 1-(2,5-dimethylphenoxy)-4-phenylphthalazine is Cc1ccc(C)c(Oc2nnc(-c3ccccc3)c3ccccc23)c1.
What is the InChIKey of 1-(2,5-dimethylphenoxy)-4-phenylphthalazine?
The InChIKey is TWIRDKAZASCDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O/c1-15-12-13-16(2)20(14-15)25-22-19-11-7-6-10-18(19)21(23-24-22)17-8-4-3-5-9-17/h3-14H,1-2H3.
What are the key properties of 1-(2,5-dimethylphenoxy)-4-phenylphthalazine?
1-(2,5-dimethylphenoxy)-4-phenylphthalazine has a molecular weight of 326.40 g/mol, XLogP of 5.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenoxy)-4-phenylphthalazine is sourced from PubChem (CID 12797806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).