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

C18H12F3N3O4 — CID 2379330

IUPAC4-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]phthalazine-1-carboxylic acid
SMILESO=C(Cn1nc(C(=O)O)c2ccccc2c1=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C18H12F3N3O4/c19-18(20,21)12-7-3-4-8-13(12)22-14(25)9-24-16(26)11-6-2-1-5-10(11)15(23-24)17(27)28/h1-8H,9H2,(H,22,25)(H,27,28)
InChIKeyWDUJLGHSCXPWBC-UHFFFAOYSA-N
MW391.31 g/mol
LogP2.75
Rot. Bonds4

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

4-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]phthalazine-1-carboxylic acid (PubChem CID 2379330) has the molecular formula C18H12F3N3O4 and a molecular weight of 391.31 g/mol. Its IUPAC name is 4-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]phthalazine-1-carboxylic acid.

Molecular Properties

Compound Name4-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]phthalazine-1-carboxylic acid
PubChem CID2379330
Molecular FormulaC18H12F3N3O4
Molecular Weight391.31 g/mol
Exact Mass391.08
IUPAC Name4-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]phthalazine-1-carboxylic acid
SMILESO=C(Cn1nc(C(=O)O)c2ccccc2c1=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C18H12F3N3O4/c19-18(20,21)12-7-3-4-8-13(12)22-14(25)9-24-16(26)11-6-2-1-5-10(11)15(23-24)17(27)28/h1-8H,9H2,(H,22,25)(H,27,28)
InChIKeyWDUJLGHSCXPWBC-UHFFFAOYSA-N
XLogP2.75
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(2,5-Difluorophenyl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2537012
3-[2-(2,4-Difluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2429165
4-Oxo-3-phenyl-3,4-dihydrophthalazine-1-carboxylic acid
CID 230918
3-[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2363204
3-[2-[(1,5-Dimethyl-3-oxo-2-phenyl-4-pyrazolyl)amino]-2-oxoethyl]-4-oxo-1-phthalazinecarboxylic acid
CID 2363621
3-[2-(4-Ethylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2388041
4-Oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]phthalazine-1-carboxylic acid
CID 2998102
3-[2-(2-Methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2999896
{4-Oxo-3-[(3-trifluoromethyl-phenylcarbamoyl)-methyl]-3,4-dihydro-phthalazin-1-yl}-acetic acid
CID 15713959
{3-[(3-Fluoro-phenylcarbamoyl)-methyl]-4-oxo-3,4-dihydro-phthalazin-1-yl}-acetic acid
CID 15713962
{4-Oxo-3-[(3-trifluoromethyl-phenylthiocarbamoyl)-methyl]-3,4-dihydro-phthalazin-1-yl}-acetic acid
CID 15713972
3-[2-(4-Bromoanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2388028

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]phthalazine-1-carboxylic acid?
The IUPAC name of 4-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]phthalazine-1-carboxylic acid (CID 2379330) is 4-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]phthalazine-1-carboxylic acid.
What is the SMILES notation for 4-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]phthalazine-1-carboxylic acid?
The canonical SMILES for 4-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]phthalazine-1-carboxylic acid is O=C(Cn1nc(C(=O)O)c2ccccc2c1=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 4-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]phthalazine-1-carboxylic acid?
The InChIKey is WDUJLGHSCXPWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O4/c19-18(20,21)12-7-3-4-8-13(12)22-14(25)9-24-16(26)11-6-2-1-5-10(11)15(23-24)17(27)28/h1-8H,9H2,(H,22,25)(H,27,28).
What are the key properties of 4-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]phthalazine-1-carboxylic acid?
4-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]phthalazine-1-carboxylic acid has a molecular weight of 391.31 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]phthalazine-1-carboxylic acid is sourced from PubChem (CID 2379330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).