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

C17H13ClN2O4 — CID 2565486

IUPAC3-[2-(3-chlorophenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid
SMILESO=C(O)c1nn(CCOc2cccc(Cl)c2)c(=O)c2ccccc12
InChIInChI=1S/C17H13ClN2O4/c18-11-4-3-5-12(10-11)24-9-8-20-16(21)14-7-2-1-6-13(14)15(19-20)17(22)23/h1-7,10H,8-9H2,(H,22,23)
InChIKeyYEMJUAUSKUKJAA-UHFFFAOYSA-N
MW344.75 g/mol
LogP2.83
Rot. Bonds5

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

3-[2-(3-chlorophenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 2565486) has the molecular formula C17H13ClN2O4 and a molecular weight of 344.75 g/mol. Its IUPAC name is 3-[2-(3-chlorophenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(3-chlorophenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID2565486
Molecular FormulaC17H13ClN2O4
Molecular Weight344.75 g/mol
Exact Mass344.06
IUPAC Name3-[2-(3-chlorophenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid
SMILESO=C(O)c1nn(CCOc2cccc(Cl)c2)c(=O)c2ccccc12
InChIInChI=1S/C17H13ClN2O4/c18-11-4-3-5-12(10-11)24-9-8-20-16(21)14-7-2-1-6-13(14)15(19-20)17(22)23/h1-7,10H,8-9H2,(H,22,23)
InChIKeyYEMJUAUSKUKJAA-UHFFFAOYSA-N
XLogP2.83
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.75
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chlorophenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[2-(3-chlorophenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid (CID 2565486) is 3-[2-(3-chlorophenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[2-(3-chlorophenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[2-(3-chlorophenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid is O=C(O)c1nn(CCOc2cccc(Cl)c2)c(=O)c2ccccc12.
What is the InChIKey of 3-[2-(3-chlorophenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is YEMJUAUSKUKJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O4/c18-11-4-3-5-12(10-11)24-9-8-20-16(21)14-7-2-1-6-13(14)15(19-20)17(22)23/h1-7,10H,8-9H2,(H,22,23).
What are the key properties of 3-[2-(3-chlorophenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid?
3-[2-(3-chlorophenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 344.75 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chlorophenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 2565486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).