4-(4-hydroxy-3,5-dimethylphenyl)-2-(2,3,4,5,6-pentafluorophenyl)phthalazin-1-one

C22H13F5N2O2 — CID 136716578

IUPAC4-(4-hydroxy-3,5-dimethylphenyl)-2-(2,3,4,5,6-pentafluorophenyl)phthalazin-1-one
SMILESCc1cc(-c2nn(-c3c(F)c(F)c(F)c(F)c3F)c(=O)c3ccccc23)cc(C)c1O
InChIInChI=1S/C22H13F5N2O2/c1-9-7-11(8-10(2)21(9)30)19-12-5-3-4-6-13(12)22(31)29(28-19)20-17(26)15(24)14(23)16(25)18(20)27/h3-8,30H,1-2H3
InChIKeyDKSBAXPEPXPVJO-UHFFFAOYSA-N
MW432.35 g/mol
LogP5.07
Rot. Bonds2

About 4-(4-hydroxy-3,5-dimethylphenyl)-2-(2,3,4,5,6-pentafluorophenyl)phthalazin-1-one

4-(4-hydroxy-3,5-dimethylphenyl)-2-(2,3,4,5,6-pentafluorophenyl)phthalazin-1-one (PubChem CID 136716578) has the molecular formula C22H13F5N2O2 and a molecular weight of 432.35 g/mol. Its IUPAC name is 4-(4-hydroxy-3,5-dimethylphenyl)-2-(2,3,4,5,6-pentafluorophenyl)phthalazin-1-one.

Molecular Properties

Compound Name4-(4-hydroxy-3,5-dimethylphenyl)-2-(2,3,4,5,6-pentafluorophenyl)phthalazin-1-one
PubChem CID136716578
Molecular FormulaC22H13F5N2O2
Molecular Weight432.35 g/mol
Exact Mass432.09
IUPAC Name4-(4-hydroxy-3,5-dimethylphenyl)-2-(2,3,4,5,6-pentafluorophenyl)phthalazin-1-one
SMILESCc1cc(-c2nn(-c3c(F)c(F)c(F)c(F)c3F)c(=O)c3ccccc23)cc(C)c1O
InChIInChI=1S/C22H13F5N2O2/c1-9-7-11(8-10(2)21(9)30)19-12-5-3-4-6-13(12)22(31)29(28-19)20-17(26)15(24)14(23)16(25)18(20)27/h3-8,30H,1-2H3
InChIKeyDKSBAXPEPXPVJO-UHFFFAOYSA-N
XLogP5.07
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.35
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(2,6-dimethylphenyl)-4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]phthalazin-1-one
CID 151325595
2-(2,6-difluorophenyl)-4-[3-(methyliminomethyl)phenyl]phthalazin-1-one;hydrate
CID 155346089
4-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-2-(4-aminophenyl)phthalazin-1-one
CID 101204421
3-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]-N-hydroxybenzamide
CID 155346362
methyl 3-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]benzoate
CID 155346228
3-chloro-N,N-dimethyl-2-(1-oxo-4-phenylphthalazin-2-yl)benzamide
CID 69161007
2-[5-(4-hydroxypiperidin-1-yl)-2-methylphenyl]-4-phenylphthalazin-1-one
CID 143463066
3-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]-N'-hydroxybenzenecarboximidamide
CID 155346138
2-(4-fluorophenyl)-4-pyridin-3-ylphthalazin-1-one
CID 22079223
4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-(2-methylphenyl)phthalazin-1-one
CID 50928440
2-(4-chlorophenyl)-4-phenylphthalazin-1-one
CID 110172596
2-(2-chlorophenyl)-4-phenylphthalazin-1-one
CID 69161098

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxy-3,5-dimethylphenyl)-2-(2,3,4,5,6-pentafluorophenyl)phthalazin-1-one?
The IUPAC name of 4-(4-hydroxy-3,5-dimethylphenyl)-2-(2,3,4,5,6-pentafluorophenyl)phthalazin-1-one (CID 136716578) is 4-(4-hydroxy-3,5-dimethylphenyl)-2-(2,3,4,5,6-pentafluorophenyl)phthalazin-1-one.
What is the SMILES notation for 4-(4-hydroxy-3,5-dimethylphenyl)-2-(2,3,4,5,6-pentafluorophenyl)phthalazin-1-one?
The canonical SMILES for 4-(4-hydroxy-3,5-dimethylphenyl)-2-(2,3,4,5,6-pentafluorophenyl)phthalazin-1-one is Cc1cc(-c2nn(-c3c(F)c(F)c(F)c(F)c3F)c(=O)c3ccccc23)cc(C)c1O.
What is the InChIKey of 4-(4-hydroxy-3,5-dimethylphenyl)-2-(2,3,4,5,6-pentafluorophenyl)phthalazin-1-one?
The InChIKey is DKSBAXPEPXPVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F5N2O2/c1-9-7-11(8-10(2)21(9)30)19-12-5-3-4-6-13(12)22(31)29(28-19)20-17(26)15(24)14(23)16(25)18(20)27/h3-8,30H,1-2H3.
What are the key properties of 4-(4-hydroxy-3,5-dimethylphenyl)-2-(2,3,4,5,6-pentafluorophenyl)phthalazin-1-one?
4-(4-hydroxy-3,5-dimethylphenyl)-2-(2,3,4,5,6-pentafluorophenyl)phthalazin-1-one has a molecular weight of 432.35 g/mol, XLogP of 5.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxy-3,5-dimethylphenyl)-2-(2,3,4,5,6-pentafluorophenyl)phthalazin-1-one is sourced from PubChem (CID 136716578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).