4-oxo-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]phthalazine-1-carboxylic acid

C20H18N2O4 — CID 2125860

IUPAC4-oxo-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]phthalazine-1-carboxylic acid
SMILESCc1cc(C)c(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)cc1C
InChIInChI=1S/C20H18N2O4/c1-11-8-13(3)16(9-12(11)2)17(23)10-22-19(24)15-7-5-4-6-14(15)18(21-22)20(25)26/h4-9H,10H2,1-3H3,(H,25,26)
InChIKeyRVMFUPKFWNCXPD-UHFFFAOYSA-N
MW350.37 g/mol
LogP2.90
Rot. Bonds4

About 4-oxo-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]phthalazine-1-carboxylic acid

4-oxo-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]phthalazine-1-carboxylic acid (PubChem CID 2125860) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is 4-oxo-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]phthalazine-1-carboxylic acid.

Molecular Properties

Compound Name4-oxo-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]phthalazine-1-carboxylic acid
PubChem CID2125860
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name4-oxo-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]phthalazine-1-carboxylic acid
SMILESCc1cc(C)c(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)cc1C
InChIInChI=1S/C20H18N2O4/c1-11-8-13(3)16(9-12(11)2)17(23)10-22-19(24)15-7-5-4-6-14(15)18(21-22)20(25)26/h4-9H,10H2,1-3H3,(H,25,26)
InChIKeyRVMFUPKFWNCXPD-UHFFFAOYSA-N
XLogP2.90
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-Benzyl-4-oxo-3,4-dihydrophthalazine-1-carboxylic acid
CID 2385994
3-Methyl-4-oxo-3,4-dihydro-1-phthalazinecarboxylic acid
CID 704992
3-[2-(Azepan-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2086598
3-[2-(2,5-Difluorophenyl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2537012
3-Ethyl-4-oxo-3,4-dihydrophthalazine-1-carboxylic acid
CID 2388831
[2-(4-Fluorophenyl)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 2106991
3-[2-[Cyclohexyl(ethyl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2363236
[2-(4-Ethylphenyl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2387379
[2-(2,5-Dimethylphenyl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2643682
[2-Oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2704448
4-Oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]phthalazine-1-carboxylic acid
CID 2998102
3-[2-[1-(1-Adamantyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 4393854

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]phthalazine-1-carboxylic acid?
The IUPAC name of 4-oxo-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]phthalazine-1-carboxylic acid (CID 2125860) is 4-oxo-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]phthalazine-1-carboxylic acid.
What is the SMILES notation for 4-oxo-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]phthalazine-1-carboxylic acid?
The canonical SMILES for 4-oxo-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]phthalazine-1-carboxylic acid is Cc1cc(C)c(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)cc1C.
What is the InChIKey of 4-oxo-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]phthalazine-1-carboxylic acid?
The InChIKey is RVMFUPKFWNCXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-11-8-13(3)16(9-12(11)2)17(23)10-22-19(24)15-7-5-4-6-14(15)18(21-22)20(25)26/h4-9H,10H2,1-3H3,(H,25,26).
What are the key properties of 4-oxo-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]phthalazine-1-carboxylic acid?
4-oxo-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]phthalazine-1-carboxylic acid has a molecular weight of 350.37 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]phthalazine-1-carboxylic acid is sourced from PubChem (CID 2125860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).