[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate

C21H20N2O5 — CID 18208836

IUPAC[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
SMILESCCc1ccc(C(=O)C(C)OC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)cc1
InChIInChI=1S/C21H20N2O5/c1-3-14-8-10-15(11-9-14)19(25)13(2)28-18(24)12-23-21(27)17-7-5-4-6-16(17)20(26)22-23/h4-11,13H,3,12H2,1-2H3,(H,22,26)
InChIKeyIBKHDQXBWAJWIV-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.07
Rot. Bonds6

About [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate

[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate (PubChem CID 18208836) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate.

Molecular Properties

Compound Name[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
PubChem CID18208836
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
SMILESCCc1ccc(C(=O)C(C)OC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)cc1
InChIInChI=1S/C21H20N2O5/c1-3-14-8-10-15(11-9-14)19(25)13(2)28-18(24)12-23-21(27)17-7-5-4-6-16(17)20(26)22-23/h4-11,13H,3,12H2,1-2H3,(H,22,26)
InChIKeyIBKHDQXBWAJWIV-UHFFFAOYSA-N
XLogP2.07
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The IUPAC name of [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate (CID 18208836) is [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate.
What is the SMILES notation for [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The canonical SMILES for [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate is CCc1ccc(C(=O)C(C)OC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)cc1.
What is the InChIKey of [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The InChIKey is IBKHDQXBWAJWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-3-14-8-10-15(11-9-14)19(25)13(2)28-18(24)12-23-21(27)17-7-5-4-6-16(17)20(26)22-23/h4-11,13H,3,12H2,1-2H3,(H,22,26).
What are the key properties of [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate has a molecular weight of 380.40 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate is sourced from PubChem (CID 18208836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).