3-(4-tert-butylphenyl)-6-ethyl-2H-phthalazine-1,4-dione

C20H22N2O2 — CID 138585408

IUPAC3-(4-tert-butylphenyl)-6-ethyl-2H-phthalazine-1,4-dione
SMILESCCc1ccc2c(=O)[nH]n(-c3ccc(C(C)(C)C)cc3)c(=O)c2c1
InChIInChI=1S/C20H22N2O2/c1-5-13-6-11-16-17(12-13)19(24)22(21-18(16)23)15-9-7-14(8-10-15)20(2,3)4/h6-12H,5H2,1-4H3,(H,21,23)
InChIKeyHLWHEWJEFGFDIS-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.54
Rot. Bonds2

About 3-(4-tert-butylphenyl)-6-ethyl-2H-phthalazine-1,4-dione

3-(4-tert-butylphenyl)-6-ethyl-2H-phthalazine-1,4-dione (PubChem CID 138585408) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-6-ethyl-2H-phthalazine-1,4-dione.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-6-ethyl-2H-phthalazine-1,4-dione
PubChem CID138585408
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name3-(4-tert-butylphenyl)-6-ethyl-2H-phthalazine-1,4-dione
SMILESCCc1ccc2c(=O)[nH]n(-c3ccc(C(C)(C)C)cc3)c(=O)c2c1
InChIInChI=1S/C20H22N2O2/c1-5-13-6-11-16-17(12-13)19(24)22(21-18(16)23)15-9-7-14(8-10-15)20(2,3)4/h6-12H,5H2,1-4H3,(H,21,23)
InChIKeyHLWHEWJEFGFDIS-UHFFFAOYSA-N
XLogP3.54
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-tert-butylphenyl)-7-ethylphthalazin-1-one
CID 174940699
1-tert-butyl-4-ethylbenzene
CID 157359507
2-tert-butyl-6-ethyl-9,10-dimethylanthracene
CID 145498323
6-phenylmethoxy-3-[4-(trifluoromethoxy)phenyl]-2H-phthalazine-1,4-dione
CID 138585684
3-tert-butyl-6,9-diethylcarbazole
CID 143233690
4-(1-aminoethyl)-6-ethyl-2H-phthalazin-1-one
CID 156650980
6-ethyl-1,2-dihydroindazol-3-one
CID 70315708
3-(3,5-dimethylphenyl)-2H-phthalazine-1,4-dione
CID 166188406
4-(aminomethyl)-6-ethyl-2H-phthalazin-1-one
CID 156650949
4-[(4-tert-butylphenyl)diazenyl]-5-methyl-2-(4-prop-2-enylphenyl)-1H-pyrazol-3-one
CID 135719019
3-(4-ethylphenyl)-2,4-dioxo-1H-quinazoline-7-carboxylic acid
CID 53334943
ethane;2,3,6,7,10,11-hexaethyltriphenylene;2,6,10-triethyltriphenylene
CID 158781972

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-6-ethyl-2H-phthalazine-1,4-dione?
The IUPAC name of 3-(4-tert-butylphenyl)-6-ethyl-2H-phthalazine-1,4-dione (CID 138585408) is 3-(4-tert-butylphenyl)-6-ethyl-2H-phthalazine-1,4-dione.
What is the SMILES notation for 3-(4-tert-butylphenyl)-6-ethyl-2H-phthalazine-1,4-dione?
The canonical SMILES for 3-(4-tert-butylphenyl)-6-ethyl-2H-phthalazine-1,4-dione is CCc1ccc2c(=O)[nH]n(-c3ccc(C(C)(C)C)cc3)c(=O)c2c1.
What is the InChIKey of 3-(4-tert-butylphenyl)-6-ethyl-2H-phthalazine-1,4-dione?
The InChIKey is HLWHEWJEFGFDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-5-13-6-11-16-17(12-13)19(24)22(21-18(16)23)15-9-7-14(8-10-15)20(2,3)4/h6-12H,5H2,1-4H3,(H,21,23).
What are the key properties of 3-(4-tert-butylphenyl)-6-ethyl-2H-phthalazine-1,4-dione?
3-(4-tert-butylphenyl)-6-ethyl-2H-phthalazine-1,4-dione has a molecular weight of 322.41 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-6-ethyl-2H-phthalazine-1,4-dione is sourced from PubChem (CID 138585408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).