4-(4-tert-butylphenyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one

C18H22N2O — CID 3085913

IUPAC4-(4-tert-butylphenyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one
SMILESCC(C)(C)c1ccc(-c2n[nH]c(=O)c3c2CCCC3)cc1
InChIInChI=1S/C18H22N2O/c1-18(2,3)13-10-8-12(9-11-13)16-14-6-4-5-7-15(14)17(21)20-19-16/h8-11H,4-7H2,1-3H3,(H,20,21)
InChIKeyIIPBZSKJTSVFET-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.61
Rot. Bonds1

About 4-(4-tert-butylphenyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one

4-(4-tert-butylphenyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one (PubChem CID 3085913) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one
PubChem CID3085913
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name4-(4-tert-butylphenyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one
SMILESCC(C)(C)c1ccc(-c2n[nH]c(=O)c3c2CCCC3)cc1
InChIInChI=1S/C18H22N2O/c1-18(2,3)13-10-8-12(9-11-13)16-14-6-4-5-7-15(14)17(21)20-19-16/h8-11H,4-7H2,1-3H3,(H,20,21)
InChIKeyIIPBZSKJTSVFET-UHFFFAOYSA-N
XLogP3.61
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The IUPAC name of 4-(4-tert-butylphenyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one (CID 3085913) is 4-(4-tert-butylphenyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one.
What is the SMILES notation for 4-(4-tert-butylphenyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The canonical SMILES for 4-(4-tert-butylphenyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one is CC(C)(C)c1ccc(-c2n[nH]c(=O)c3c2CCCC3)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The InChIKey is IIPBZSKJTSVFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O/c1-18(2,3)13-10-8-12(9-11-13)16-14-6-4-5-7-15(14)17(21)20-19-16/h8-11H,4-7H2,1-3H3,(H,20,21).
What are the key properties of 4-(4-tert-butylphenyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
4-(4-tert-butylphenyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one has a molecular weight of 282.39 g/mol, XLogP of 3.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one is sourced from PubChem (CID 3085913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).