4-(4-methoxy-3,5-dimethylphenyl)-2H-phthalazin-1-one

C17H16N2O2 — CID 83046007

IUPAC4-(4-methoxy-3,5-dimethylphenyl)-2H-phthalazin-1-one
SMILESCOc1c(C)cc(-c2n[nH]c(=O)c3ccccc23)cc1C
InChIInChI=1S/C17H16N2O2/c1-10-8-12(9-11(2)16(10)21-3)15-13-6-4-5-7-14(13)17(20)19-18-15/h4-9H,1-3H3,(H,19,20)
InChIKeyHPFXDEDQEPCZGC-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.22
Rot. Bonds2

About 4-(4-methoxy-3,5-dimethylphenyl)-2H-phthalazin-1-one

4-(4-methoxy-3,5-dimethylphenyl)-2H-phthalazin-1-one (PubChem CID 83046007) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 4-(4-methoxy-3,5-dimethylphenyl)-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-(4-methoxy-3,5-dimethylphenyl)-2H-phthalazin-1-one
PubChem CID83046007
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name4-(4-methoxy-3,5-dimethylphenyl)-2H-phthalazin-1-one
SMILESCOc1c(C)cc(-c2n[nH]c(=O)c3ccccc23)cc1C
InChIInChI=1S/C17H16N2O2/c1-10-8-12(9-11(2)16(10)21-3)15-13-6-4-5-7-14(13)17(20)19-18-15/h4-9H,1-3H3,(H,19,20)
InChIKeyHPFXDEDQEPCZGC-UHFFFAOYSA-N
XLogP3.22
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-3,5-dimethylphenyl)-2H-phthalazin-1-one?
The IUPAC name of 4-(4-methoxy-3,5-dimethylphenyl)-2H-phthalazin-1-one (CID 83046007) is 4-(4-methoxy-3,5-dimethylphenyl)-2H-phthalazin-1-one.
What is the SMILES notation for 4-(4-methoxy-3,5-dimethylphenyl)-2H-phthalazin-1-one?
The canonical SMILES for 4-(4-methoxy-3,5-dimethylphenyl)-2H-phthalazin-1-one is COc1c(C)cc(-c2n[nH]c(=O)c3ccccc23)cc1C.
What is the InChIKey of 4-(4-methoxy-3,5-dimethylphenyl)-2H-phthalazin-1-one?
The InChIKey is HPFXDEDQEPCZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-10-8-12(9-11(2)16(10)21-3)15-13-6-4-5-7-14(13)17(20)19-18-15/h4-9H,1-3H3,(H,19,20).
What are the key properties of 4-(4-methoxy-3,5-dimethylphenyl)-2H-phthalazin-1-one?
4-(4-methoxy-3,5-dimethylphenyl)-2H-phthalazin-1-one has a molecular weight of 280.33 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-3,5-dimethylphenyl)-2H-phthalazin-1-one is sourced from PubChem (CID 83046007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).