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

C17H11F2N3O4 — CID 2429165

IUPAC3-[2-(2,4-difluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESO=C(Cn1nc(C(=O)O)c2ccccc2c1=O)Nc1ccc(F)cc1F
InChIInChI=1S/C17H11F2N3O4/c18-9-5-6-13(12(19)7-9)20-14(23)8-22-16(24)11-4-2-1-3-10(11)15(21-22)17(25)26/h1-7H,8H2,(H,20,23)(H,25,26)
InChIKeyIDBPBNXBBGIOQF-UHFFFAOYSA-N
MW359.29 g/mol
LogP2.01
Rot. Bonds4

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

3-[2-(2,4-difluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 2429165) has the molecular formula C17H11F2N3O4 and a molecular weight of 359.29 g/mol. Its IUPAC name is 3-[2-(2,4-difluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2,4-difluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID2429165
Molecular FormulaC17H11F2N3O4
Molecular Weight359.29 g/mol
Exact Mass359.07
IUPAC Name3-[2-(2,4-difluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESO=C(Cn1nc(C(=O)O)c2ccccc2c1=O)Nc1ccc(F)cc1F
InChIInChI=1S/C17H11F2N3O4/c18-9-5-6-13(12(19)7-9)20-14(23)8-22-16(24)11-4-2-1-3-10(11)15(21-22)17(25)26/h1-7H,8H2,(H,20,23)(H,25,26)
InChIKeyIDBPBNXBBGIOQF-UHFFFAOYSA-N
XLogP2.01
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-difluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[2-(2,4-difluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (CID 2429165) is 3-[2-(2,4-difluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[2-(2,4-difluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[2-(2,4-difluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is O=C(Cn1nc(C(=O)O)c2ccccc2c1=O)Nc1ccc(F)cc1F.
What is the InChIKey of 3-[2-(2,4-difluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is IDBPBNXBBGIOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F2N3O4/c18-9-5-6-13(12(19)7-9)20-14(23)8-22-16(24)11-4-2-1-3-10(11)15(21-22)17(25)26/h1-7H,8H2,(H,20,23)(H,25,26).
What are the key properties of 3-[2-(2,4-difluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
3-[2-(2,4-difluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 359.29 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-difluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 2429165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).