ethyl 2-[4-(2-ethoxy-2-oxoethoxy)-1-oxophthalazin-2-yl]acetate

C16H18N2O6 — CID 75123935

IUPACethyl 2-[4-(2-ethoxy-2-oxoethoxy)-1-oxophthalazin-2-yl]acetate
SMILESCCOC(=O)COc1nn(CC(=O)OCC)c(=O)c2ccccc12
InChIInChI=1S/C16H18N2O6/c1-3-22-13(19)9-18-16(21)12-8-6-5-7-11(12)15(17-18)24-10-14(20)23-4-2/h5-8H,3-4,9-10H2,1-2H3
InChIKeyNEDYBYLQCYGHJZ-UHFFFAOYSA-N
MW334.33 g/mol
LogP0.90
Rot. Bonds7

About ethyl 2-[4-(2-ethoxy-2-oxoethoxy)-1-oxophthalazin-2-yl]acetate

ethyl 2-[4-(2-ethoxy-2-oxoethoxy)-1-oxophthalazin-2-yl]acetate (PubChem CID 75123935) has the molecular formula C16H18N2O6 and a molecular weight of 334.33 g/mol. Its IUPAC name is ethyl 2-[4-(2-ethoxy-2-oxoethoxy)-1-oxophthalazin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(2-ethoxy-2-oxoethoxy)-1-oxophthalazin-2-yl]acetate
PubChem CID75123935
Molecular FormulaC16H18N2O6
Molecular Weight334.33 g/mol
Exact Mass334.12
IUPAC Nameethyl 2-[4-(2-ethoxy-2-oxoethoxy)-1-oxophthalazin-2-yl]acetate
SMILESCCOC(=O)COc1nn(CC(=O)OCC)c(=O)c2ccccc12
InChIInChI=1S/C16H18N2O6/c1-3-22-13(19)9-18-16(21)12-8-6-5-7-11(12)15(17-18)24-10-14(20)23-4-2/h5-8H,3-4,9-10H2,1-2H3
InChIKeyNEDYBYLQCYGHJZ-UHFFFAOYSA-N
XLogP0.90
TPSA96.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2-ethoxy-2-oxoethoxy)-1-oxophthalazin-2-yl]acetate?
The IUPAC name of ethyl 2-[4-(2-ethoxy-2-oxoethoxy)-1-oxophthalazin-2-yl]acetate (CID 75123935) is ethyl 2-[4-(2-ethoxy-2-oxoethoxy)-1-oxophthalazin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(2-ethoxy-2-oxoethoxy)-1-oxophthalazin-2-yl]acetate?
The canonical SMILES for ethyl 2-[4-(2-ethoxy-2-oxoethoxy)-1-oxophthalazin-2-yl]acetate is CCOC(=O)COc1nn(CC(=O)OCC)c(=O)c2ccccc12.
What is the InChIKey of ethyl 2-[4-(2-ethoxy-2-oxoethoxy)-1-oxophthalazin-2-yl]acetate?
The InChIKey is NEDYBYLQCYGHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O6/c1-3-22-13(19)9-18-16(21)12-8-6-5-7-11(12)15(17-18)24-10-14(20)23-4-2/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of ethyl 2-[4-(2-ethoxy-2-oxoethoxy)-1-oxophthalazin-2-yl]acetate?
ethyl 2-[4-(2-ethoxy-2-oxoethoxy)-1-oxophthalazin-2-yl]acetate has a molecular weight of 334.33 g/mol, XLogP of 0.90, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2-ethoxy-2-oxoethoxy)-1-oxophthalazin-2-yl]acetate is sourced from PubChem (CID 75123935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).