8-(4-chlorophenyl)-4-(4-fluorophenyl)-2H-phthalazin-1-one

C20H12ClFN2O — CID 139660883

IUPAC8-(4-chlorophenyl)-4-(4-fluorophenyl)-2H-phthalazin-1-one
SMILESO=c1[nH]nc(-c2ccc(F)cc2)c2cccc(-c3ccc(Cl)cc3)c12
InChIInChI=1S/C20H12ClFN2O/c21-14-8-4-12(5-9-14)16-2-1-3-17-18(16)20(25)24-23-19(17)13-6-10-15(22)11-7-13/h1-11H,(H,24,25)
InChIKeyJBSWHMLNXPOPMZ-UHFFFAOYSA-N
MW350.78 g/mol
LogP5.05
Rot. Bonds2

About 8-(4-chlorophenyl)-4-(4-fluorophenyl)-2H-phthalazin-1-one

8-(4-chlorophenyl)-4-(4-fluorophenyl)-2H-phthalazin-1-one (PubChem CID 139660883) has the molecular formula C20H12ClFN2O and a molecular weight of 350.78 g/mol. Its IUPAC name is 8-(4-chlorophenyl)-4-(4-fluorophenyl)-2H-phthalazin-1-one.

Molecular Properties

Compound Name8-(4-chlorophenyl)-4-(4-fluorophenyl)-2H-phthalazin-1-one
PubChem CID139660883
Molecular FormulaC20H12ClFN2O
Molecular Weight350.78 g/mol
Exact Mass350.06
IUPAC Name8-(4-chlorophenyl)-4-(4-fluorophenyl)-2H-phthalazin-1-one
SMILESO=c1[nH]nc(-c2ccc(F)cc2)c2cccc(-c3ccc(Cl)cc3)c12
InChIInChI=1S/C20H12ClFN2O/c21-14-8-4-12(5-9-14)16-2-1-3-17-18(16)20(25)24-23-19(17)13-6-10-15(22)11-7-13/h1-11H,(H,24,25)
InChIKeyJBSWHMLNXPOPMZ-UHFFFAOYSA-N
XLogP5.05
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.78
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorophenyl)-4-(4-fluorophenyl)-2H-phthalazin-1-one?
The IUPAC name of 8-(4-chlorophenyl)-4-(4-fluorophenyl)-2H-phthalazin-1-one (CID 139660883) is 8-(4-chlorophenyl)-4-(4-fluorophenyl)-2H-phthalazin-1-one.
What is the SMILES notation for 8-(4-chlorophenyl)-4-(4-fluorophenyl)-2H-phthalazin-1-one?
The canonical SMILES for 8-(4-chlorophenyl)-4-(4-fluorophenyl)-2H-phthalazin-1-one is O=c1[nH]nc(-c2ccc(F)cc2)c2cccc(-c3ccc(Cl)cc3)c12.
What is the InChIKey of 8-(4-chlorophenyl)-4-(4-fluorophenyl)-2H-phthalazin-1-one?
The InChIKey is JBSWHMLNXPOPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClFN2O/c21-14-8-4-12(5-9-14)16-2-1-3-17-18(16)20(25)24-23-19(17)13-6-10-15(22)11-7-13/h1-11H,(H,24,25).
What are the key properties of 8-(4-chlorophenyl)-4-(4-fluorophenyl)-2H-phthalazin-1-one?
8-(4-chlorophenyl)-4-(4-fluorophenyl)-2H-phthalazin-1-one has a molecular weight of 350.78 g/mol, XLogP of 5.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chlorophenyl)-4-(4-fluorophenyl)-2H-phthalazin-1-one is sourced from PubChem (CID 139660883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).