[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate

C23H24N2O4 — CID 16519931

IUPAC[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESCC(OC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H24N2O4/c1-14(21(27)15-9-11-16(12-10-15)23(2,3)4)29-20(26)13-19-17-7-5-6-8-18(17)22(28)25-24-19/h5-12,14H,13H2,1-4H3,(H,25,28)
InChIKeyWWFBIRRIEHHWRK-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.58
Rot. Bonds5

About [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate

[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate (PubChem CID 16519931) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate.

Molecular Properties

Compound Name[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
PubChem CID16519931
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESCC(OC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H24N2O4/c1-14(21(27)15-9-11-16(12-10-15)23(2,3)4)29-20(26)13-19-17-7-5-6-8-18(17)22(28)25-24-19/h5-12,14H,13H2,1-4H3,(H,25,28)
InChIKeyWWFBIRRIEHHWRK-UHFFFAOYSA-N
XLogP3.58
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 42900397
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 42900383
[(1R)-1-phenylethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789600
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 40609430
[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251419
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789753
[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 16519889
N-[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 34078536
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789748
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8785197
[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 2417303
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789738

Frequently Asked Questions

What is the IUPAC name of [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The IUPAC name of [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate (CID 16519931) is [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate.
What is the SMILES notation for [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The canonical SMILES for [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate is CC(OC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The InChIKey is WWFBIRRIEHHWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-14(21(27)15-9-11-16(12-10-15)23(2,3)4)29-20(26)13-19-17-7-5-6-8-18(17)22(28)25-24-19/h5-12,14H,13H2,1-4H3,(H,25,28).
What are the key properties of [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate has a molecular weight of 392.46 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate is sourced from PubChem (CID 16519931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).