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

C18H16N2O4 — CID 2079781

IUPAC3-[2-(2-methylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCc1ccccc1OCCn1nc(C(=O)O)c2ccccc2c1=O
InChIInChI=1S/C18H16N2O4/c1-12-6-2-5-9-15(12)24-11-10-20-17(21)14-8-4-3-7-13(14)16(19-20)18(22)23/h2-9H,10-11H2,1H3,(H,22,23)
InChIKeyFBTKIAHYFVZHQM-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.48
Rot. Bonds5

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

3-[2-(2-methylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 2079781) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 3-[2-(2-methylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2-methylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID2079781
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name3-[2-(2-methylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCc1ccccc1OCCn1nc(C(=O)O)c2ccccc2c1=O
InChIInChI=1S/C18H16N2O4/c1-12-6-2-5-9-15(12)24-11-10-20-17(21)14-8-4-3-7-13(14)16(19-20)18(22)23/h2-9H,10-11H2,1H3,(H,22,23)
InChIKeyFBTKIAHYFVZHQM-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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Related Compounds

3-(2-ethoxyethyl)-4-oxophthalazine-1-carboxylic acid
CID 43398130
4-oxo-3-(2-propoxyethyl)phthalazine-1-carboxylic acid
CID 106453859
3-[2-(2,5-dimethylphenoxy)ethyl]-4-oxophthalazine-1-carboxylate
CID 2460332
4-oxo-3-(2-phenoxyethyl)phthalazine-1-carboxylate
CID 7870157
1-[2-(2-methylphenoxy)ethyl]-5-propyltriazole-4-carboxylic acid
CID 62055242
3-(3-methylsulfonylpropyl)-4-oxophthalazine-1-carboxylic acid
CID 63191282
5-cyclopropyl-1-[2-(2-methylphenoxy)ethyl]triazole-4-carboxylic acid
CID 62055783
3-[(2,5-dimethylphenyl)methyl]-4-oxophthalazine-1-carboxylic acid
CID 2662201
3-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2479506
3-[2-(methylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2363202
3-(2-butoxy-2-oxoethyl)-4-oxophthalazine-1-carboxylic acid
CID 16610971
3-[2-(4-bromophenoxy)ethyl]-4-oxophthalazine-1-carboxylate
CID 2495136

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[2-(2-methylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid (CID 2079781) is 3-[2-(2-methylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[2-(2-methylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[2-(2-methylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid is Cc1ccccc1OCCn1nc(C(=O)O)c2ccccc2c1=O.
What is the InChIKey of 3-[2-(2-methylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is FBTKIAHYFVZHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-12-6-2-5-9-15(12)24-11-10-20-17(21)14-8-4-3-7-13(14)16(19-20)18(22)23/h2-9H,10-11H2,1H3,(H,22,23).
What are the key properties of 3-[2-(2-methylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid?
3-[2-(2-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-(2-methylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 2079781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).