2-(4-tert-butylphenyl)-7-ethylphthalazin-1-one

C20H22N2O — CID 174940699

IUPAC2-(4-tert-butylphenyl)-7-ethylphthalazin-1-one
SMILESCCc1ccc2cnn(-c3ccc(C(C)(C)C)cc3)c(=O)c2c1
InChIInChI=1S/C20H22N2O/c1-5-14-6-7-15-13-21-22(19(23)18(15)12-14)17-10-8-16(9-11-17)20(2,3)4/h6-13H,5H2,1-4H3
InChIKeyJRPRSYBIWJTJDR-UHFFFAOYSA-N
MW306.41 g/mol
LogP4.25
Rot. Bonds2

About 2-(4-tert-butylphenyl)-7-ethylphthalazin-1-one

2-(4-tert-butylphenyl)-7-ethylphthalazin-1-one (PubChem CID 174940699) has the molecular formula C20H22N2O and a molecular weight of 306.41 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-7-ethylphthalazin-1-one.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-7-ethylphthalazin-1-one
PubChem CID174940699
Molecular FormulaC20H22N2O
Molecular Weight306.41 g/mol
Exact Mass306.17
IUPAC Name2-(4-tert-butylphenyl)-7-ethylphthalazin-1-one
SMILESCCc1ccc2cnn(-c3ccc(C(C)(C)C)cc3)c(=O)c2c1
InChIInChI=1S/C20H22N2O/c1-5-14-6-7-15-13-21-22(19(23)18(15)12-14)17-10-8-16(9-11-17)20(2,3)4/h6-13H,5H2,1-4H3
InChIKeyJRPRSYBIWJTJDR-UHFFFAOYSA-N
XLogP4.25
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-7-ethylphthalazin-1-one?
The IUPAC name of 2-(4-tert-butylphenyl)-7-ethylphthalazin-1-one (CID 174940699) is 2-(4-tert-butylphenyl)-7-ethylphthalazin-1-one.
What is the SMILES notation for 2-(4-tert-butylphenyl)-7-ethylphthalazin-1-one?
The canonical SMILES for 2-(4-tert-butylphenyl)-7-ethylphthalazin-1-one is CCc1ccc2cnn(-c3ccc(C(C)(C)C)cc3)c(=O)c2c1.
What is the InChIKey of 2-(4-tert-butylphenyl)-7-ethylphthalazin-1-one?
The InChIKey is JRPRSYBIWJTJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O/c1-5-14-6-7-15-13-21-22(19(23)18(15)12-14)17-10-8-16(9-11-17)20(2,3)4/h6-13H,5H2,1-4H3.
What are the key properties of 2-(4-tert-butylphenyl)-7-ethylphthalazin-1-one?
2-(4-tert-butylphenyl)-7-ethylphthalazin-1-one has a molecular weight of 306.41 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-7-ethylphthalazin-1-one is sourced from PubChem (CID 174940699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).