6-phenylmethoxy-3-[4-(trifluoromethoxy)phenyl]-2H-phthalazine-1,4-dione

C22H15F3N2O4 — CID 138585684

IUPAC6-phenylmethoxy-3-[4-(trifluoromethoxy)phenyl]-2H-phthalazine-1,4-dione
SMILESO=c1[nH]n(-c2ccc(OC(F)(F)F)cc2)c(=O)c2cc(OCc3ccccc3)ccc12
InChIInChI=1S/C22H15F3N2O4/c23-22(24,25)31-16-8-6-15(7-9-16)27-21(29)19-12-17(10-11-18(19)20(28)26-27)30-13-14-4-2-1-3-5-14/h1-12H,13H2,(H,26,28)
InChIKeyPZYVBFILXGACFX-UHFFFAOYSA-N
MW428.37 g/mol
LogP4.16
Rot. Bonds5

About 6-phenylmethoxy-3-[4-(trifluoromethoxy)phenyl]-2H-phthalazine-1,4-dione

6-phenylmethoxy-3-[4-(trifluoromethoxy)phenyl]-2H-phthalazine-1,4-dione (PubChem CID 138585684) has the molecular formula C22H15F3N2O4 and a molecular weight of 428.37 g/mol. Its IUPAC name is 6-phenylmethoxy-3-[4-(trifluoromethoxy)phenyl]-2H-phthalazine-1,4-dione.

Molecular Properties

Compound Name6-phenylmethoxy-3-[4-(trifluoromethoxy)phenyl]-2H-phthalazine-1,4-dione
PubChem CID138585684
Molecular FormulaC22H15F3N2O4
Molecular Weight428.37 g/mol
Exact Mass428.10
IUPAC Name6-phenylmethoxy-3-[4-(trifluoromethoxy)phenyl]-2H-phthalazine-1,4-dione
SMILESO=c1[nH]n(-c2ccc(OC(F)(F)F)cc2)c(=O)c2cc(OCc3ccccc3)ccc12
InChIInChI=1S/C22H15F3N2O4/c23-22(24,25)31-16-8-6-15(7-9-16)27-21(29)19-12-17(10-11-18(19)20(28)26-27)30-13-14-4-2-1-3-5-14/h1-12H,13H2,(H,26,28)
InChIKeyPZYVBFILXGACFX-UHFFFAOYSA-N
XLogP4.16
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-phenylmethoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyridin-2-one
CID 22050640
1-(bromomethyl)-3-[[4-(trifluoromethoxy)phenyl]methoxy]benzene
CID 43324698
1-phenylmethoxy-3-[3-(trifluoromethoxy)phenoxy]benzene
CID 20738781
(3-oxo-6-phenylmethoxy-2H-indazol-1-yl) 2,2-dimethylpropanoate
CID 174635299
1-(2-phenylethyl)-4-(trifluoromethoxy)benzene
CID 91341581
4-(chloromethyl)-7-[[4-(trifluoromethoxy)phenyl]methoxy]chromen-2-one
CID 51356823
8-phenylmethoxy-4H-thieno[2,3-c]isoquinolin-5-one
CID 162368286
1-bromo-3-phenylmethoxy-5-(trifluoromethoxy)benzene
CID 53216974
1-ethyl-4-[[4-(trifluoromethoxy)phenyl]methoxy]benzene
CID 64765106
2-phenylmethoxy-4-[4-(trifluoromethoxy)phenyl]aniline
CID 171921767
5-(phenylmethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 91327581
[4-(trifluoromethoxy)phenyl]methyl 4-(4-oxoquinazolin-3-yl)benzoate
CID 47021865

Frequently Asked Questions

What is the IUPAC name of 6-phenylmethoxy-3-[4-(trifluoromethoxy)phenyl]-2H-phthalazine-1,4-dione?
The IUPAC name of 6-phenylmethoxy-3-[4-(trifluoromethoxy)phenyl]-2H-phthalazine-1,4-dione (CID 138585684) is 6-phenylmethoxy-3-[4-(trifluoromethoxy)phenyl]-2H-phthalazine-1,4-dione.
What is the SMILES notation for 6-phenylmethoxy-3-[4-(trifluoromethoxy)phenyl]-2H-phthalazine-1,4-dione?
The canonical SMILES for 6-phenylmethoxy-3-[4-(trifluoromethoxy)phenyl]-2H-phthalazine-1,4-dione is O=c1[nH]n(-c2ccc(OC(F)(F)F)cc2)c(=O)c2cc(OCc3ccccc3)ccc12.
What is the InChIKey of 6-phenylmethoxy-3-[4-(trifluoromethoxy)phenyl]-2H-phthalazine-1,4-dione?
The InChIKey is PZYVBFILXGACFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O4/c23-22(24,25)31-16-8-6-15(7-9-16)27-21(29)19-12-17(10-11-18(19)20(28)26-27)30-13-14-4-2-1-3-5-14/h1-12H,13H2,(H,26,28).
What are the key properties of 6-phenylmethoxy-3-[4-(trifluoromethoxy)phenyl]-2H-phthalazine-1,4-dione?
6-phenylmethoxy-3-[4-(trifluoromethoxy)phenyl]-2H-phthalazine-1,4-dione has a molecular weight of 428.37 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenylmethoxy-3-[4-(trifluoromethoxy)phenyl]-2H-phthalazine-1,4-dione is sourced from PubChem (CID 138585684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).