4-(4-hydroxyphenyl)-2-[3-(trifluoromethyl)phenyl]phthalazin-1-one

C21H13F3N2O2 — CID 1020491

IUPAC4-(4-hydroxyphenyl)-2-[3-(trifluoromethyl)phenyl]phthalazin-1-one
SMILESO=c1c2ccccc2c(-c2ccc(O)cc2)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H13F3N2O2/c22-21(23,24)14-4-3-5-15(12-14)26-20(28)18-7-2-1-6-17(18)19(25-26)13-8-10-16(27)11-9-13/h1-12,27H
InChIKeyANEKFIJIDVYPOG-UHFFFAOYSA-N
MW382.34 g/mol
LogP4.78
Rot. Bonds2

About 4-(4-hydroxyphenyl)-2-[3-(trifluoromethyl)phenyl]phthalazin-1-one

4-(4-hydroxyphenyl)-2-[3-(trifluoromethyl)phenyl]phthalazin-1-one (PubChem CID 1020491) has the molecular formula C21H13F3N2O2 and a molecular weight of 382.34 g/mol. Its IUPAC name is 4-(4-hydroxyphenyl)-2-[3-(trifluoromethyl)phenyl]phthalazin-1-one.

Molecular Properties

Compound Name4-(4-hydroxyphenyl)-2-[3-(trifluoromethyl)phenyl]phthalazin-1-one
PubChem CID1020491
Molecular FormulaC21H13F3N2O2
Molecular Weight382.34 g/mol
Exact Mass382.09
IUPAC Name4-(4-hydroxyphenyl)-2-[3-(trifluoromethyl)phenyl]phthalazin-1-one
SMILESO=c1c2ccccc2c(-c2ccc(O)cc2)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H13F3N2O2/c22-21(23,24)14-4-3-5-15(12-14)26-20(28)18-7-2-1-6-17(18)19(25-26)13-8-10-16(27)11-9-13/h1-12,27H
InChIKeyANEKFIJIDVYPOG-UHFFFAOYSA-N
XLogP4.78
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxyphenyl)-2-[3-(trifluoromethyl)phenyl]phthalazin-1-one?
The IUPAC name of 4-(4-hydroxyphenyl)-2-[3-(trifluoromethyl)phenyl]phthalazin-1-one (CID 1020491) is 4-(4-hydroxyphenyl)-2-[3-(trifluoromethyl)phenyl]phthalazin-1-one.
What is the SMILES notation for 4-(4-hydroxyphenyl)-2-[3-(trifluoromethyl)phenyl]phthalazin-1-one?
The canonical SMILES for 4-(4-hydroxyphenyl)-2-[3-(trifluoromethyl)phenyl]phthalazin-1-one is O=c1c2ccccc2c(-c2ccc(O)cc2)nn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-(4-hydroxyphenyl)-2-[3-(trifluoromethyl)phenyl]phthalazin-1-one?
The InChIKey is ANEKFIJIDVYPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N2O2/c22-21(23,24)14-4-3-5-15(12-14)26-20(28)18-7-2-1-6-17(18)19(25-26)13-8-10-16(27)11-9-13/h1-12,27H.
What are the key properties of 4-(4-hydroxyphenyl)-2-[3-(trifluoromethyl)phenyl]phthalazin-1-one?
4-(4-hydroxyphenyl)-2-[3-(trifluoromethyl)phenyl]phthalazin-1-one has a molecular weight of 382.34 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxyphenyl)-2-[3-(trifluoromethyl)phenyl]phthalazin-1-one is sourced from PubChem (CID 1020491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).