[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate

C20H16N2O6 — CID 2540218

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESO=C(Cc1n[nH]c(=O)c2ccccc12)OCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H16N2O6/c23-16(12-5-6-17-18(9-12)27-8-7-26-17)11-28-19(24)10-15-13-3-1-2-4-14(13)20(25)22-21-15/h1-6,9H,7-8,10-11H2,(H,22,25)
InChIKeyVXFOWESCWRQTAE-UHFFFAOYSA-N
MW380.36 g/mol
LogP1.66
Rot. Bonds5

About [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate (PubChem CID 2540218) has the molecular formula C20H16N2O6 and a molecular weight of 380.36 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
PubChem CID2540218
Molecular FormulaC20H16N2O6
Molecular Weight380.36 g/mol
Exact Mass380.10
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESO=C(Cc1n[nH]c(=O)c2ccccc12)OCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H16N2O6/c23-16(12-5-6-17-18(9-12)27-8-7-26-17)11-28-19(24)10-15-13-3-1-2-4-14(13)20(25)22-21-15/h1-6,9H,7-8,10-11H2,(H,22,25)
InChIKeyVXFOWESCWRQTAE-UHFFFAOYSA-N
XLogP1.66
TPSA107.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate (CID 2540218) is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate is O=C(Cc1n[nH]c(=O)c2ccccc12)OCC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The InChIKey is VXFOWESCWRQTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O6/c23-16(12-5-6-17-18(9-12)27-8-7-26-17)11-28-19(24)10-15-13-3-1-2-4-14(13)20(25)22-21-15/h1-6,9H,7-8,10-11H2,(H,22,25).
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate has a molecular weight of 380.36 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate is sourced from PubChem (CID 2540218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).