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

C21H20N2O5 — CID 42900397

IUPAC[1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESCCOc1ccc(C(=O)C(C)OC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1
InChIInChI=1S/C21H20N2O5/c1-3-27-15-10-8-14(9-11-15)20(25)13(2)28-19(24)12-18-16-6-4-5-7-17(16)21(26)23-22-18/h4-11,13H,3,12H2,1-2H3,(H,23,26)
InChIKeyMIXKSEQQOSLOKB-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.68
Rot. Bonds7

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

[1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate (PubChem CID 42900397) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is [1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate.

Molecular Properties

Compound Name[1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
PubChem CID42900397
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name[1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESCCOc1ccc(C(=O)C(C)OC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1
InChIInChI=1S/C21H20N2O5/c1-3-27-15-10-8-14(9-11-15)20(25)13(2)28-19(24)12-18-16-6-4-5-7-17(16)21(26)23-22-18/h4-11,13H,3,12H2,1-2H3,(H,23,26)
InChIKeyMIXKSEQQOSLOKB-UHFFFAOYSA-N
XLogP2.68
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 16519931
[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
butyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 14645870
[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251419
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(4-phenylphenyl)acetate
CID 7704381
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789753
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831944
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8785197
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789748
[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 2417303

Frequently Asked Questions

What is the IUPAC name of [1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The IUPAC name of [1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate (CID 42900397) is [1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate.
What is the SMILES notation for [1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The canonical SMILES for [1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate is CCOc1ccc(C(=O)C(C)OC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1.
What is the InChIKey of [1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The InChIKey is MIXKSEQQOSLOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-3-27-15-10-8-14(9-11-15)20(25)13(2)28-19(24)12-18-16-6-4-5-7-17(16)21(26)23-22-18/h4-11,13H,3,12H2,1-2H3,(H,23,26).
What are the key properties of [1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
[1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate has a molecular weight of 380.40 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate is sourced from PubChem (CID 42900397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).