2-tert-butyl-4-[(4-methoxyphenyl)methyl]phthalazin-1-one

C20H22N2O2 — CID 15959125

IUPAC2-tert-butyl-4-[(4-methoxyphenyl)methyl]phthalazin-1-one
SMILESCOc1ccc(Cc2nn(C(C)(C)C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C20H22N2O2/c1-20(2,3)22-19(23)17-8-6-5-7-16(17)18(21-22)13-14-9-11-15(24-4)12-10-14/h5-12H,13H2,1-4H3
InChIKeyXKVIMGFUUQQVFA-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.75
Rot. Bonds3

About 2-tert-butyl-4-[(4-methoxyphenyl)methyl]phthalazin-1-one

2-tert-butyl-4-[(4-methoxyphenyl)methyl]phthalazin-1-one (PubChem CID 15959125) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 2-tert-butyl-4-[(4-methoxyphenyl)methyl]phthalazin-1-one.

Molecular Properties

Compound Name2-tert-butyl-4-[(4-methoxyphenyl)methyl]phthalazin-1-one
PubChem CID15959125
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name2-tert-butyl-4-[(4-methoxyphenyl)methyl]phthalazin-1-one
SMILESCOc1ccc(Cc2nn(C(C)(C)C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C20H22N2O2/c1-20(2,3)22-19(23)17-8-6-5-7-16(17)18(21-22)13-14-9-11-15(24-4)12-10-14/h5-12H,13H2,1-4H3
InChIKeyXKVIMGFUUQQVFA-UHFFFAOYSA-N
XLogP3.75
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[(4-methoxyphenyl)methyl]phthalazin-1-one?
The IUPAC name of 2-tert-butyl-4-[(4-methoxyphenyl)methyl]phthalazin-1-one (CID 15959125) is 2-tert-butyl-4-[(4-methoxyphenyl)methyl]phthalazin-1-one.
What is the SMILES notation for 2-tert-butyl-4-[(4-methoxyphenyl)methyl]phthalazin-1-one?
The canonical SMILES for 2-tert-butyl-4-[(4-methoxyphenyl)methyl]phthalazin-1-one is COc1ccc(Cc2nn(C(C)(C)C)c(=O)c3ccccc23)cc1.
What is the InChIKey of 2-tert-butyl-4-[(4-methoxyphenyl)methyl]phthalazin-1-one?
The InChIKey is XKVIMGFUUQQVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-20(2,3)22-19(23)17-8-6-5-7-16(17)18(21-22)13-14-9-11-15(24-4)12-10-14/h5-12H,13H2,1-4H3.
What are the key properties of 2-tert-butyl-4-[(4-methoxyphenyl)methyl]phthalazin-1-one?
2-tert-butyl-4-[(4-methoxyphenyl)methyl]phthalazin-1-one has a molecular weight of 322.41 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[(4-methoxyphenyl)methyl]phthalazin-1-one is sourced from PubChem (CID 15959125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).