4-phenyl-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one

C23H15F3N2O2 — CID 58447329

IUPAC4-phenyl-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one
SMILESO=C(Cc1cccc(C(F)(F)F)c1)c1ccc2c(=O)[nH]nc(-c3ccccc3)c2c1
InChIInChI=1S/C23H15F3N2O2/c24-23(25,26)17-8-4-5-14(11-17)12-20(29)16-9-10-18-19(13-16)21(27-28-22(18)30)15-6-2-1-3-7-15/h1-11,13H,12H2,(H,28,30)
InChIKeyKKPUXTZUBPDBGA-UHFFFAOYSA-N
MW408.38 g/mol
LogP5.03
Rot. Bonds4

About 4-phenyl-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one

4-phenyl-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one (PubChem CID 58447329) has the molecular formula C23H15F3N2O2 and a molecular weight of 408.38 g/mol. Its IUPAC name is 4-phenyl-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-phenyl-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one
PubChem CID58447329
Molecular FormulaC23H15F3N2O2
Molecular Weight408.38 g/mol
Exact Mass408.11
IUPAC Name4-phenyl-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one
SMILESO=C(Cc1cccc(C(F)(F)F)c1)c1ccc2c(=O)[nH]nc(-c3ccccc3)c2c1
InChIInChI=1S/C23H15F3N2O2/c24-23(25,26)17-8-4-5-14(11-17)12-20(29)16-9-10-18-19(13-16)21(27-28-22(18)30)15-6-2-1-3-7-15/h1-11,13H,12H2,(H,28,30)
InChIKeyKKPUXTZUBPDBGA-UHFFFAOYSA-N
XLogP5.03
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.38
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-[2-[3-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one
CID 58447239
1-[4-(4-fluorophenyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 57090023
1-[1-(benzylamino)-4-iodophthalazin-6-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 58447209
4-chloro-6-[2-[2-fluoro-5-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one
CID 58447327
1-(1-chloro-4-methoxyphthalazin-6-yl)-2-[3-(trifluoromethyl)phenyl]ethanone;1-(4-chloro-1-methoxyphthalazin-6-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 161334451
1-(3-aminophenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 116548555
1-(4-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 63411308
1-(4-amino-3-chlorophenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 116581836
1-(3,5-dichlorophenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 114966350
3-phenyl-N'-[2-[3-(trifluoromethyl)phenyl]acetyl]-1H-pyrazole-5-carbohydrazide
CID 7907311
1-[2-(aminomethyl)-4-pyridinyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 116601811
2-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone
CID 60798946

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one?
The IUPAC name of 4-phenyl-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one (CID 58447329) is 4-phenyl-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-phenyl-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-phenyl-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one is O=C(Cc1cccc(C(F)(F)F)c1)c1ccc2c(=O)[nH]nc(-c3ccccc3)c2c1.
What is the InChIKey of 4-phenyl-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one?
The InChIKey is KKPUXTZUBPDBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N2O2/c24-23(25,26)17-8-4-5-14(11-17)12-20(29)16-9-10-18-19(13-16)21(27-28-22(18)30)15-6-2-1-3-7-15/h1-11,13H,12H2,(H,28,30).
What are the key properties of 4-phenyl-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one?
4-phenyl-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one has a molecular weight of 408.38 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one is sourced from PubChem (CID 58447329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).