7-methyl-4-[3-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]phthalazin-1-one

C23H14F6N2O2 — CID 22079222

IUPAC7-methyl-4-[3-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]phthalazin-1-one
SMILESCc1ccc2c(-c3cccc(OC(F)(F)F)c3)nn(-c3ccc(C(F)(F)F)cc3)c(=O)c2c1
InChIInChI=1S/C23H14F6N2O2/c1-13-5-10-18-19(11-13)21(32)31(16-8-6-15(7-9-16)22(24,25)26)30-20(18)14-3-2-4-17(12-14)33-23(27,28)29/h2-12H,1H3
InChIKeyLBNMEUHMIAEYRB-UHFFFAOYSA-N
MW464.37 g/mol
LogP6.28
Rot. Bonds3

About 7-methyl-4-[3-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]phthalazin-1-one

7-methyl-4-[3-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]phthalazin-1-one (PubChem CID 22079222) has the molecular formula C23H14F6N2O2 and a molecular weight of 464.37 g/mol. Its IUPAC name is 7-methyl-4-[3-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]phthalazin-1-one.

Molecular Properties

Compound Name7-methyl-4-[3-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]phthalazin-1-one
PubChem CID22079222
Molecular FormulaC23H14F6N2O2
Molecular Weight464.37 g/mol
Exact Mass464.10
IUPAC Name7-methyl-4-[3-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]phthalazin-1-one
SMILESCc1ccc2c(-c3cccc(OC(F)(F)F)c3)nn(-c3ccc(C(F)(F)F)cc3)c(=O)c2c1
InChIInChI=1S/C23H14F6N2O2/c1-13-5-10-18-19(11-13)21(32)31(16-8-6-15(7-9-16)22(24,25)26)30-20(18)14-3-2-4-17(12-14)33-23(27,28)29/h2-12H,1H3
InChIKeyLBNMEUHMIAEYRB-UHFFFAOYSA-N
XLogP6.28
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.37
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-[3-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]phthalazin-1-one?
The IUPAC name of 7-methyl-4-[3-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]phthalazin-1-one (CID 22079222) is 7-methyl-4-[3-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]phthalazin-1-one.
What is the SMILES notation for 7-methyl-4-[3-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]phthalazin-1-one?
The canonical SMILES for 7-methyl-4-[3-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]phthalazin-1-one is Cc1ccc2c(-c3cccc(OC(F)(F)F)c3)nn(-c3ccc(C(F)(F)F)cc3)c(=O)c2c1.
What is the InChIKey of 7-methyl-4-[3-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]phthalazin-1-one?
The InChIKey is LBNMEUHMIAEYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F6N2O2/c1-13-5-10-18-19(11-13)21(32)31(16-8-6-15(7-9-16)22(24,25)26)30-20(18)14-3-2-4-17(12-14)33-23(27,28)29/h2-12H,1H3.
What are the key properties of 7-methyl-4-[3-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]phthalazin-1-one?
7-methyl-4-[3-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]phthalazin-1-one has a molecular weight of 464.37 g/mol, XLogP of 6.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-[3-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]phthalazin-1-one is sourced from PubChem (CID 22079222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).