3-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)-1,3-oxazolidin-2-one

C25H18F3N3O4 — CID 139531420

IUPAC3-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)-1,3-oxazolidin-2-one
SMILESO=C1OC(C(O)(c2ccccc2)C(F)(F)F)CN1c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1
InChIInChI=1S/C25H18F3N3O4/c26-25(27,28)24(34,16-6-2-1-3-7-16)20-14-31(23(33)35-20)17-12-10-15(11-13-17)21-18-8-4-5-9-19(18)22(32)30-29-21/h1-13,20,34H,14H2,(H,30,32)
InChIKeyZFUKIFBTPLIJTJ-UHFFFAOYSA-N
MW481.43 g/mol
LogP4.37
Rot. Bonds4

About 3-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)-1,3-oxazolidin-2-one

3-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)-1,3-oxazolidin-2-one (PubChem CID 139531420) has the molecular formula C25H18F3N3O4 and a molecular weight of 481.43 g/mol. Its IUPAC name is 3-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)-1,3-oxazolidin-2-one
PubChem CID139531420
Molecular FormulaC25H18F3N3O4
Molecular Weight481.43 g/mol
Exact Mass481.12
IUPAC Name3-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)-1,3-oxazolidin-2-one
SMILESO=C1OC(C(O)(c2ccccc2)C(F)(F)F)CN1c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1
InChIInChI=1S/C25H18F3N3O4/c26-25(27,28)24(34,16-6-2-1-3-7-16)20-14-31(23(33)35-20)17-12-10-15(11-13-17)21-18-8-4-5-9-19(18)22(32)30-29-21/h1-13,20,34H,14H2,(H,30,32)
InChIKeyZFUKIFBTPLIJTJ-UHFFFAOYSA-N
XLogP4.37
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.43
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]-1,3-oxazolidin-2-one
CID 139544145
4-phenyl-2H-phthalazin-1-one;hydrate
CID 51057017
4-[4-(azepan-1-yl)phenyl]-2H-phthalazin-1-one;ethane
CID 90706844
4-[4-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)phenyl]-2H-phthalazin-1-one
CID 139531359
4-[4-[3-[(1-methyl-3-propan-2-ylpyrazol-5-yl)amino]-2-oxopyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one;2,2,2-trifluoroacetic acid
CID 139531425
4-(4-pyridin-4-ylphenyl)-2H-phthalazin-1-one
CID 110187221
4-[4-[3-[4-(difluoromethoxy)anilino]-2-oxopyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one
CID 139531371
4-(3,4-difluorophenyl)-2H-phthalazin-1-one
CID 28805276
2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)benzoic acid
CID 175396474
4-[4-[3-(2-fluoro-5-methoxyanilino)-2-oxopyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one
CID 139531388
4-(4-aminophenyl)-5-(trifluoromethyl)-2H-phthalazin-1-one
CID 68753469
5-fluoro-1-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]-1,3-dihydroisoindole-2-carboxylic acid
CID 139401469

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)-1,3-oxazolidin-2-one?
The IUPAC name of 3-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)-1,3-oxazolidin-2-one (CID 139531420) is 3-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)-1,3-oxazolidin-2-one is O=C1OC(C(O)(c2ccccc2)C(F)(F)F)CN1c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1.
What is the InChIKey of 3-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)-1,3-oxazolidin-2-one?
The InChIKey is ZFUKIFBTPLIJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N3O4/c26-25(27,28)24(34,16-6-2-1-3-7-16)20-14-31(23(33)35-20)17-12-10-15(11-13-17)21-18-8-4-5-9-19(18)22(32)30-29-21/h1-13,20,34H,14H2,(H,30,32).
What are the key properties of 3-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)-1,3-oxazolidin-2-one?
3-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)-1,3-oxazolidin-2-one has a molecular weight of 481.43 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 139531420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).