1-(4-chlorophenyl)-4-(4-methylphenoxy)phthalazine

C21H15ClN2O — CID 6407120

IUPAC1-(4-chlorophenyl)-4-(4-methylphenoxy)phthalazine
SMILESCc1ccc(Oc2nnc(-c3ccc(Cl)cc3)c3ccccc23)cc1
InChIInChI=1S/C21H15ClN2O/c1-14-6-12-17(13-7-14)25-21-19-5-3-2-4-18(19)20(23-24-21)15-8-10-16(22)11-9-15/h2-13H,1H3
InChIKeyUNKVSDVQYGOOSP-UHFFFAOYSA-N
MW346.82 g/mol
LogP6.05
Rot. Bonds3

About 1-(4-chlorophenyl)-4-(4-methylphenoxy)phthalazine

1-(4-chlorophenyl)-4-(4-methylphenoxy)phthalazine (PubChem CID 6407120) has the molecular formula C21H15ClN2O and a molecular weight of 346.82 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-(4-methylphenoxy)phthalazine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-(4-methylphenoxy)phthalazine
PubChem CID6407120
Molecular FormulaC21H15ClN2O
Molecular Weight346.82 g/mol
Exact Mass346.09
IUPAC Name1-(4-chlorophenyl)-4-(4-methylphenoxy)phthalazine
SMILESCc1ccc(Oc2nnc(-c3ccc(Cl)cc3)c3ccccc23)cc1
InChIInChI=1S/C21H15ClN2O/c1-14-6-12-17(13-7-14)25-21-19-5-3-2-4-18(19)20(23-24-21)15-8-10-16(22)11-9-15/h2-13H,1H3
InChIKeyUNKVSDVQYGOOSP-UHFFFAOYSA-N
XLogP6.05
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.82
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-(4-methylphenoxy)phthalazine?
The IUPAC name of 1-(4-chlorophenyl)-4-(4-methylphenoxy)phthalazine (CID 6407120) is 1-(4-chlorophenyl)-4-(4-methylphenoxy)phthalazine.
What is the SMILES notation for 1-(4-chlorophenyl)-4-(4-methylphenoxy)phthalazine?
The canonical SMILES for 1-(4-chlorophenyl)-4-(4-methylphenoxy)phthalazine is Cc1ccc(Oc2nnc(-c3ccc(Cl)cc3)c3ccccc23)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-4-(4-methylphenoxy)phthalazine?
The InChIKey is UNKVSDVQYGOOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O/c1-14-6-12-17(13-7-14)25-21-19-5-3-2-4-18(19)20(23-24-21)15-8-10-16(22)11-9-15/h2-13H,1H3.
What are the key properties of 1-(4-chlorophenyl)-4-(4-methylphenoxy)phthalazine?
1-(4-chlorophenyl)-4-(4-methylphenoxy)phthalazine has a molecular weight of 346.82 g/mol, XLogP of 6.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-(4-methylphenoxy)phthalazine is sourced from PubChem (CID 6407120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).