3-[2-(2,5-difluorophenyl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

C17H10F2N2O4 — CID 2537012

IUPAC3-[2-(2,5-difluorophenyl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESO=C(Cn1nc(C(=O)O)c2ccccc2c1=O)c1cc(F)ccc1F
InChIInChI=1S/C17H10F2N2O4/c18-9-5-6-13(19)12(7-9)14(22)8-21-16(23)11-4-2-1-3-10(11)15(20-21)17(24)25/h1-7H,8H2,(H,24,25)
InChIKeyKYVHWFKJXHBSQZ-UHFFFAOYSA-N
MW344.27 g/mol
LogP2.26
Rot. Bonds4

About 3-[2-(2,5-difluorophenyl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

3-[2-(2,5-difluorophenyl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 2537012) has the molecular formula C17H10F2N2O4 and a molecular weight of 344.27 g/mol. Its IUPAC name is 3-[2-(2,5-difluorophenyl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2,5-difluorophenyl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID2537012
Molecular FormulaC17H10F2N2O4
Molecular Weight344.27 g/mol
Exact Mass344.06
IUPAC Name3-[2-(2,5-difluorophenyl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESO=C(Cn1nc(C(=O)O)c2ccccc2c1=O)c1cc(F)ccc1F
InChIInChI=1S/C17H10F2N2O4/c18-9-5-6-13(19)12(7-9)14(22)8-21-16(23)11-4-2-1-3-10(11)15(20-21)17(24)25/h1-7H,8H2,(H,24,25)
InChIKeyKYVHWFKJXHBSQZ-UHFFFAOYSA-N
XLogP2.26
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 52.26
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
4-oxo-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]phthalazine-1-carboxylic Acid
CID 2125860
3-[2-(2,4-Difluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2429165
3,4-Dihydro-4-oxo-3-(phenylmethyl)-1-phthalazineacetic acid
CID 793417
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
4-Oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]phthalazine-1-carboxylic acid
CID 2379330
4-Oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]phthalazine-1-carboxylic acid
CID 2998102
4-Oxo-3-[2-oxo-2-(4-propylphenyl)ethyl]phthalazine-1-carboxylic acid
CID 4965954

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-difluorophenyl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[2-(2,5-difluorophenyl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (CID 2537012) is 3-[2-(2,5-difluorophenyl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[2-(2,5-difluorophenyl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[2-(2,5-difluorophenyl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is O=C(Cn1nc(C(=O)O)c2ccccc2c1=O)c1cc(F)ccc1F.
What is the InChIKey of 3-[2-(2,5-difluorophenyl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is KYVHWFKJXHBSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F2N2O4/c18-9-5-6-13(19)12(7-9)14(22)8-21-16(23)11-4-2-1-3-10(11)15(20-21)17(24)25/h1-7H,8H2,(H,24,25).
What are the key properties of 3-[2-(2,5-difluorophenyl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
3-[2-(2,5-difluorophenyl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 344.27 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,5-difluorophenyl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 2537012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).