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

C18H16N2O4 — CID 2439166

IUPAC3-[2-(3-methylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCc1cccc(OCCn2nc(C(=O)O)c3ccccc3c2=O)c1
InChIInChI=1S/C18H16N2O4/c1-12-5-4-6-13(11-12)24-10-9-20-17(21)15-8-3-2-7-14(15)16(19-20)18(22)23/h2-8,11H,9-10H2,1H3,(H,22,23)
InChIKeyYVAMMAOQMRIFBJ-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.48
Rot. Bonds5

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

3-[2-(3-methylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 2439166) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 3-[2-(3-methylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(3-methylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID2439166
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name3-[2-(3-methylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCc1cccc(OCCn2nc(C(=O)O)c3ccccc3c2=O)c1
InChIInChI=1S/C18H16N2O4/c1-12-5-4-6-13(11-12)24-10-9-20-17(21)15-8-3-2-7-14(15)16(19-20)18(22)23/h2-8,11H,9-10H2,1H3,(H,22,23)
InChIKeyYVAMMAOQMRIFBJ-UHFFFAOYSA-N
XLogP2.48
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[2-(3-methylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid (CID 2439166) is 3-[2-(3-methylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[2-(3-methylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[2-(3-methylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid is Cc1cccc(OCCn2nc(C(=O)O)c3ccccc3c2=O)c1.
What is the InChIKey of 3-[2-(3-methylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is YVAMMAOQMRIFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-12-5-4-6-13(11-12)24-10-9-20-17(21)15-8-3-2-7-14(15)16(19-20)18(22)23/h2-8,11H,9-10H2,1H3,(H,22,23).
What are the key properties of 3-[2-(3-methylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid?
3-[2-(3-methylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 324.34 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 2439166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).