3-[2-(2-acetylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid

C19H16N2O5 — CID 2549467

IUPAC3-[2-(2-acetylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCC(=O)c1ccccc1OCCn1nc(C(=O)O)c2ccccc2c1=O
InChIInChI=1S/C19H16N2O5/c1-12(22)13-6-4-5-9-16(13)26-11-10-21-18(23)15-8-3-2-7-14(15)17(20-21)19(24)25/h2-9H,10-11H2,1H3,(H,24,25)
InChIKeyZPPHJJQZMSDREH-UHFFFAOYSA-N
MW352.35 g/mol
LogP2.38
Rot. Bonds6

About 3-[2-(2-acetylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid

3-[2-(2-acetylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 2549467) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is 3-[2-(2-acetylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2-acetylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID2549467
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Name3-[2-(2-acetylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCC(=O)c1ccccc1OCCn1nc(C(=O)O)c2ccccc2c1=O
InChIInChI=1S/C19H16N2O5/c1-12(22)13-6-4-5-9-16(13)26-11-10-21-18(23)15-8-3-2-7-14(15)17(20-21)19(24)25/h2-9H,10-11H2,1H3,(H,24,25)
InChIKeyZPPHJJQZMSDREH-UHFFFAOYSA-N
XLogP2.38
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-acetylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[2-(2-acetylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid (CID 2549467) is 3-[2-(2-acetylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[2-(2-acetylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[2-(2-acetylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid is CC(=O)c1ccccc1OCCn1nc(C(=O)O)c2ccccc2c1=O.
What is the InChIKey of 3-[2-(2-acetylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is ZPPHJJQZMSDREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5/c1-12(22)13-6-4-5-9-16(13)26-11-10-21-18(23)15-8-3-2-7-14(15)17(20-21)19(24)25/h2-9H,10-11H2,1H3,(H,24,25).
What are the key properties of 3-[2-(2-acetylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid?
3-[2-(2-acetylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 352.35 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-acetylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 2549467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).