4-[(4-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]phthalazin-1-one

C22H16ClFN2O — CID 166444012

IUPAC4-[(4-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]phthalazin-1-one
SMILESO=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1Cc1ccccc1F
InChIInChI=1S/C22H16ClFN2O/c23-17-11-9-15(10-12-17)13-21-18-6-2-3-7-19(18)22(27)26(25-21)14-16-5-1-4-8-20(16)24/h1-12H,13-14H2
InChIKeyPESPJNKBKIJMNU-UHFFFAOYSA-N
MW378.83 g/mol
LogP4.83
Rot. Bonds4

About 4-[(4-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]phthalazin-1-one

4-[(4-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]phthalazin-1-one (PubChem CID 166444012) has the molecular formula C22H16ClFN2O and a molecular weight of 378.83 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]phthalazin-1-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]phthalazin-1-one
PubChem CID166444012
Molecular FormulaC22H16ClFN2O
Molecular Weight378.83 g/mol
Exact Mass378.09
IUPAC Name4-[(4-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]phthalazin-1-one
SMILESO=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1Cc1ccccc1F
InChIInChI=1S/C22H16ClFN2O/c23-17-11-9-15(10-12-17)13-21-18-6-2-3-7-19(18)22(27)26(25-21)14-16-5-1-4-8-20(16)24/h1-12H,13-14H2
InChIKeyPESPJNKBKIJMNU-UHFFFAOYSA-N
XLogP4.83
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.83
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-chlorophenyl)methyl]-2-(2,4-difluorophenyl)phthalazin-1-one
CID 110192765
4-[(4-chlorophenyl)methyl]-2-[(1-methylpyrrolidin-3-yl)methyl]phthalazin-1-one
CID 52937119
4-benzyl-2-ethylphthalazin-1-one
CID 18336950
2-[4-[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]butyl-methylamino]acetic acid
CID 70868140
2-(4-benzyl-1-oxophthalazin-2-yl)acetamide
CID 39890759
2-(4-chlorophenyl)ethyl-[2-[4-[(4-fluorophenyl)methyl]-1-oxophthalazin-2-yl]ethyl]-methylazanium;2-hydroxy-2-oxoacetate
CID 110187169
4-[(4-chlorophenyl)methyl]-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phthalazin-1-one
CID 110186118
4-[(4-chlorophenyl)methyl]-2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]phthalazin-1-one
CID 110187816
2-benzyl-6-chloro-4-(chloromethyl)phthalazin-1-one
CID 59777229
5-amino-1-[(4-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]pyrazole-4-carbonitrile
CID 100764522
2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetic acid
CID 5278
(2S)-2-tert-butyl-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidine-1-carboxylic acid
CID 67405768

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]phthalazin-1-one?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]phthalazin-1-one (CID 166444012) is 4-[(4-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]phthalazin-1-one.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]phthalazin-1-one?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]phthalazin-1-one is O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1Cc1ccccc1F.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]phthalazin-1-one?
The InChIKey is PESPJNKBKIJMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN2O/c23-17-11-9-15(10-12-17)13-21-18-6-2-3-7-19(18)22(27)26(25-21)14-16-5-1-4-8-20(16)24/h1-12H,13-14H2.
What are the key properties of 4-[(4-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]phthalazin-1-one?
4-[(4-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]phthalazin-1-one has a molecular weight of 378.83 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]phthalazin-1-one is sourced from PubChem (CID 166444012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).