methyl 4-[4-[3-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate

C23H16F3N3O2 — CID 56947532

IUPACmethyl 4-[4-[3-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nnc(Nc3cccc(C(F)(F)F)c3)c3ccccc23)cc1
InChIInChI=1S/C23H16F3N3O2/c1-31-22(30)15-11-9-14(10-12-15)20-18-7-2-3-8-19(18)21(29-28-20)27-17-6-4-5-16(13-17)23(24,25)26/h2-13H,1H3,(H,27,29)
InChIKeyWULSWPKSFLDLFL-UHFFFAOYSA-N
MW423.39 g/mol
LogP5.85
Rot. Bonds4

About methyl 4-[4-[3-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate

methyl 4-[4-[3-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate (PubChem CID 56947532) has the molecular formula C23H16F3N3O2 and a molecular weight of 423.39 g/mol. Its IUPAC name is methyl 4-[4-[3-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[3-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate
PubChem CID56947532
Molecular FormulaC23H16F3N3O2
Molecular Weight423.39 g/mol
Exact Mass423.12
IUPAC Namemethyl 4-[4-[3-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nnc(Nc3cccc(C(F)(F)F)c3)c3ccccc23)cc1
InChIInChI=1S/C23H16F3N3O2/c1-31-22(30)15-11-9-14(10-12-15)20-18-7-2-3-8-19(18)21(29-28-20)27-17-6-4-5-16(13-17)23(24,25)26/h2-13H,1H3,(H,27,29)
InChIKeyWULSWPKSFLDLFL-UHFFFAOYSA-N
XLogP5.85
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.39
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[3-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate?
The IUPAC name of methyl 4-[4-[3-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate (CID 56947532) is methyl 4-[4-[3-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[3-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate?
The canonical SMILES for methyl 4-[4-[3-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate is COC(=O)c1ccc(-c2nnc(Nc3cccc(C(F)(F)F)c3)c3ccccc23)cc1.
What is the InChIKey of methyl 4-[4-[3-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate?
The InChIKey is WULSWPKSFLDLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N3O2/c1-31-22(30)15-11-9-14(10-12-15)20-18-7-2-3-8-19(18)21(29-28-20)27-17-6-4-5-16(13-17)23(24,25)26/h2-13H,1H3,(H,27,29).
What are the key properties of methyl 4-[4-[3-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate?
methyl 4-[4-[3-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate has a molecular weight of 423.39 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[3-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate is sourced from PubChem (CID 56947532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).