4-(2,4,6-trimethylphenoxy)-2H-phthalazin-1-one

C17H16N2O2 — CID 135074583

IUPAC4-(2,4,6-trimethylphenoxy)-2H-phthalazin-1-one
SMILESCc1cc(C)c(Oc2n[nH]c(=O)c3ccccc23)c(C)c1
InChIInChI=1S/C17H16N2O2/c1-10-8-11(2)15(12(3)9-10)21-17-14-7-5-4-6-13(14)16(20)18-19-17/h4-9H,1-3H3,(H,18,20)
InChIKeyIMQRUFWGRNWKHL-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.64
Rot. Bonds2

About 4-(2,4,6-trimethylphenoxy)-2H-phthalazin-1-one

4-(2,4,6-trimethylphenoxy)-2H-phthalazin-1-one (PubChem CID 135074583) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 4-(2,4,6-trimethylphenoxy)-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-(2,4,6-trimethylphenoxy)-2H-phthalazin-1-one
PubChem CID135074583
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name4-(2,4,6-trimethylphenoxy)-2H-phthalazin-1-one
SMILESCc1cc(C)c(Oc2n[nH]c(=O)c3ccccc23)c(C)c1
InChIInChI=1S/C17H16N2O2/c1-10-8-11(2)15(12(3)9-10)21-17-14-7-5-4-6-13(14)16(20)18-19-17/h4-9H,1-3H3,(H,18,20)
InChIKeyIMQRUFWGRNWKHL-UHFFFAOYSA-N
XLogP3.64
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 ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-amino-2,6-dimethylphenoxy)-2H-phthalazin-1-one
CID 177195948
4-(4-methoxy-3,5-dimethylphenyl)-2H-phthalazin-1-one
CID 83046007
ethyl 3-[3,5-dibromo-4-[(4-oxo-3H-phthalazin-1-yl)oxy]anilino]-3-oxopropanoate
CID 155296053
1-phenyl-4-(2,4,6-trimethylphenoxy)phthalazine
CID 154056698
4-(3-chloro-4-methylphenyl)-2H-phthalazin-1-one
CID 106520396
3-[3,5-dichloro-4-[(4-oxo-3H-phthalazin-1-yl)oxy]anilino]propanoic acid
CID 155296066
2-methyl-3-(2,4,6-trimethylphenoxy)quinoxaline
CID 163248709
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8024203
4-(4-methoxy-2-methylphenyl)-2H-phthalazin-1-one
CID 106518613
1-[2-methyl-5-[(4-oxo-3H-phthalazin-1-yl)oxy]benzoyl]piperidine-4-carbonitrile
CID 123889880
methyl 6-phenyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxylate
CID 121251044
4-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2H-phthalazin-1-one
CID 2496789

Frequently Asked Questions

What is the IUPAC name of 4-(2,4,6-trimethylphenoxy)-2H-phthalazin-1-one?
The IUPAC name of 4-(2,4,6-trimethylphenoxy)-2H-phthalazin-1-one (CID 135074583) is 4-(2,4,6-trimethylphenoxy)-2H-phthalazin-1-one.
What is the SMILES notation for 4-(2,4,6-trimethylphenoxy)-2H-phthalazin-1-one?
The canonical SMILES for 4-(2,4,6-trimethylphenoxy)-2H-phthalazin-1-one is Cc1cc(C)c(Oc2n[nH]c(=O)c3ccccc23)c(C)c1.
What is the InChIKey of 4-(2,4,6-trimethylphenoxy)-2H-phthalazin-1-one?
The InChIKey is IMQRUFWGRNWKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-10-8-11(2)15(12(3)9-10)21-17-14-7-5-4-6-13(14)16(20)18-19-17/h4-9H,1-3H3,(H,18,20).
What are the key properties of 4-(2,4,6-trimethylphenoxy)-2H-phthalazin-1-one?
4-(2,4,6-trimethylphenoxy)-2H-phthalazin-1-one has a molecular weight of 280.33 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4,6-trimethylphenoxy)-2H-phthalazin-1-one is sourced from PubChem (CID 135074583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).