3-[2-(3,4-dimethylphenyl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

C19H16N2O4 — CID 2386790

IUPAC3-[2-(3,4-dimethylphenyl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCc1ccc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)cc1C
InChIInChI=1S/C19H16N2O4/c1-11-7-8-13(9-12(11)2)16(22)10-21-18(23)15-6-4-3-5-14(15)17(20-21)19(24)25/h3-9H,10H2,1-2H3,(H,24,25)
InChIKeyHUHAIHDAPVAZLC-UHFFFAOYSA-N
MW336.35 g/mol
LogP2.59
Rot. Bonds4

About 3-[2-(3,4-dimethylphenyl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

3-[2-(3,4-dimethylphenyl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 2386790) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is 3-[2-(3,4-dimethylphenyl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(3,4-dimethylphenyl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID2386790
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name3-[2-(3,4-dimethylphenyl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCc1ccc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)cc1C
InChIInChI=1S/C19H16N2O4/c1-11-7-8-13(9-12(11)2)16(22)10-21-18(23)15-6-4-3-5-14(15)17(20-21)19(24)25/h3-9H,10H2,1-2H3,(H,24,25)
InChIKeyHUHAIHDAPVAZLC-UHFFFAOYSA-N
XLogP2.59
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethylphenyl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[2-(3,4-dimethylphenyl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (CID 2386790) is 3-[2-(3,4-dimethylphenyl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[2-(3,4-dimethylphenyl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[2-(3,4-dimethylphenyl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is Cc1ccc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)cc1C.
What is the InChIKey of 3-[2-(3,4-dimethylphenyl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is HUHAIHDAPVAZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-11-7-8-13(9-12(11)2)16(22)10-21-18(23)15-6-4-3-5-14(15)17(20-21)19(24)25/h3-9H,10H2,1-2H3,(H,24,25).
What are the key properties of 3-[2-(3,4-dimethylphenyl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
3-[2-(3,4-dimethylphenyl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 336.35 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethylphenyl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 2386790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).