ethyl 2-[[3-(4-ethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]acetate

C21H21N3O5 — CID 3237397

IUPACethyl 2-[[3-(4-ethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1nn(-c2ccc(OCC)cc2)c(=O)c2ccccc12
InChIInChI=1S/C21H21N3O5/c1-3-28-15-11-9-14(10-12-15)24-21(27)17-8-6-5-7-16(17)19(23-24)20(26)22-13-18(25)29-4-2/h5-12H,3-4,13H2,1-2H3,(H,22,26)
InChIKeyGHQGILVOXFDILJ-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.08
Rot. Bonds7

About ethyl 2-[[3-(4-ethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]acetate

ethyl 2-[[3-(4-ethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]acetate (PubChem CID 3237397) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is ethyl 2-[[3-(4-ethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-(4-ethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]acetate
PubChem CID3237397
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Nameethyl 2-[[3-(4-ethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1nn(-c2ccc(OCC)cc2)c(=O)c2ccccc12
InChIInChI=1S/C21H21N3O5/c1-3-28-15-11-9-14(10-12-15)24-21(27)17-8-6-5-7-16(17)19(23-24)20(26)22-13-18(25)29-4-2/h5-12H,3-4,13H2,1-2H3,(H,22,26)
InChIKeyGHQGILVOXFDILJ-UHFFFAOYSA-N
XLogP2.08
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(4-ethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[3-(4-ethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]acetate (CID 3237397) is ethyl 2-[[3-(4-ethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[3-(4-ethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[3-(4-ethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]acetate is CCOC(=O)CNC(=O)c1nn(-c2ccc(OCC)cc2)c(=O)c2ccccc12.
What is the InChIKey of ethyl 2-[[3-(4-ethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]acetate?
The InChIKey is GHQGILVOXFDILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-3-28-15-11-9-14(10-12-15)24-21(27)17-8-6-5-7-16(17)19(23-24)20(26)22-13-18(25)29-4-2/h5-12H,3-4,13H2,1-2H3,(H,22,26).
What are the key properties of ethyl 2-[[3-(4-ethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]acetate?
ethyl 2-[[3-(4-ethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]acetate has a molecular weight of 395.42 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(4-ethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]acetate is sourced from PubChem (CID 3237397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).