4-oxo-3-[2-oxo-2-(4-propylphenyl)ethyl]phthalazine-1-carboxylic acid

C20H18N2O4 — CID 4965954

IUPAC4-oxo-3-[2-oxo-2-(4-propylphenyl)ethyl]phthalazine-1-carboxylic acid
SMILESCCCc1ccc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)cc1
InChIInChI=1S/C20H18N2O4/c1-2-5-13-8-10-14(11-9-13)17(23)12-22-19(24)16-7-4-3-6-15(16)18(21-22)20(25)26/h3-4,6-11H,2,5,12H2,1H3,(H,25,26)
InChIKeySZVDJQNLVXRXDD-UHFFFAOYSA-N
MW350.37 g/mol
LogP2.93
Rot. Bonds6

About 4-oxo-3-[2-oxo-2-(4-propylphenyl)ethyl]phthalazine-1-carboxylic acid

4-oxo-3-[2-oxo-2-(4-propylphenyl)ethyl]phthalazine-1-carboxylic acid (PubChem CID 4965954) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is 4-oxo-3-[2-oxo-2-(4-propylphenyl)ethyl]phthalazine-1-carboxylic acid.

Molecular Properties

Compound Name4-oxo-3-[2-oxo-2-(4-propylphenyl)ethyl]phthalazine-1-carboxylic acid
PubChem CID4965954
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name4-oxo-3-[2-oxo-2-(4-propylphenyl)ethyl]phthalazine-1-carboxylic acid
SMILESCCCc1ccc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)cc1
InChIInChI=1S/C20H18N2O4/c1-2-5-13-8-10-14(11-9-13)17(23)12-22-19(24)16-7-4-3-6-15(16)18(21-22)20(25)26/h3-4,6-11H,2,5,12H2,1H3,(H,25,26)
InChIKeySZVDJQNLVXRXDD-UHFFFAOYSA-N
XLogP2.93
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-[2-oxo-2-(4-propylphenyl)ethyl]phthalazine-1-carboxylic acid?
The IUPAC name of 4-oxo-3-[2-oxo-2-(4-propylphenyl)ethyl]phthalazine-1-carboxylic acid (CID 4965954) is 4-oxo-3-[2-oxo-2-(4-propylphenyl)ethyl]phthalazine-1-carboxylic acid.
What is the SMILES notation for 4-oxo-3-[2-oxo-2-(4-propylphenyl)ethyl]phthalazine-1-carboxylic acid?
The canonical SMILES for 4-oxo-3-[2-oxo-2-(4-propylphenyl)ethyl]phthalazine-1-carboxylic acid is CCCc1ccc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)cc1.
What is the InChIKey of 4-oxo-3-[2-oxo-2-(4-propylphenyl)ethyl]phthalazine-1-carboxylic acid?
The InChIKey is SZVDJQNLVXRXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-2-5-13-8-10-14(11-9-13)17(23)12-22-19(24)16-7-4-3-6-15(16)18(21-22)20(25)26/h3-4,6-11H,2,5,12H2,1H3,(H,25,26).
What are the key properties of 4-oxo-3-[2-oxo-2-(4-propylphenyl)ethyl]phthalazine-1-carboxylic acid?
4-oxo-3-[2-oxo-2-(4-propylphenyl)ethyl]phthalazine-1-carboxylic acid has a molecular weight of 350.37 g/mol, XLogP of 2.93, 6 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-(4-propylphenyl)ethyl]phthalazine-1-carboxylic acid is sourced from PubChem (CID 4965954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).