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

C22H17ClN2O — CID 166444006

IUPAC2-benzyl-4-[(4-chlorophenyl)methyl]phthalazin-1-one
SMILESO=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1Cc1ccccc1
InChIInChI=1S/C22H17ClN2O/c23-18-12-10-16(11-13-18)14-21-19-8-4-5-9-20(19)22(26)25(24-21)15-17-6-2-1-3-7-17/h1-13H,14-15H2
InChIKeyJDCSPHNYLGVNCD-UHFFFAOYSA-N
MW360.84 g/mol
LogP4.69
Rot. Bonds4

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

2-benzyl-4-[(4-chlorophenyl)methyl]phthalazin-1-one (PubChem CID 166444006) has the molecular formula C22H17ClN2O and a molecular weight of 360.84 g/mol. Its IUPAC name is 2-benzyl-4-[(4-chlorophenyl)methyl]phthalazin-1-one.

Molecular Properties

Compound Name2-benzyl-4-[(4-chlorophenyl)methyl]phthalazin-1-one
PubChem CID166444006
Molecular FormulaC22H17ClN2O
Molecular Weight360.84 g/mol
Exact Mass360.10
IUPAC Name2-benzyl-4-[(4-chlorophenyl)methyl]phthalazin-1-one
SMILESO=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1Cc1ccccc1
InChIInChI=1S/C22H17ClN2O/c23-18-12-10-16(11-13-18)14-21-19-8-4-5-9-20(19)22(26)25(24-21)15-17-6-2-1-3-7-17/h1-13H,14-15H2
InChIKeyJDCSPHNYLGVNCD-UHFFFAOYSA-N
XLogP4.69
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[(4-chlorophenyl)methyl]phthalazin-1-one?
The IUPAC name of 2-benzyl-4-[(4-chlorophenyl)methyl]phthalazin-1-one (CID 166444006) is 2-benzyl-4-[(4-chlorophenyl)methyl]phthalazin-1-one.
What is the SMILES notation for 2-benzyl-4-[(4-chlorophenyl)methyl]phthalazin-1-one?
The canonical SMILES for 2-benzyl-4-[(4-chlorophenyl)methyl]phthalazin-1-one is O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1Cc1ccccc1.
What is the InChIKey of 2-benzyl-4-[(4-chlorophenyl)methyl]phthalazin-1-one?
The InChIKey is JDCSPHNYLGVNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O/c23-18-12-10-16(11-13-18)14-21-19-8-4-5-9-20(19)22(26)25(24-21)15-17-6-2-1-3-7-17/h1-13H,14-15H2.
What are the key properties of 2-benzyl-4-[(4-chlorophenyl)methyl]phthalazin-1-one?
2-benzyl-4-[(4-chlorophenyl)methyl]phthalazin-1-one has a molecular weight of 360.84 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[(4-chlorophenyl)methyl]phthalazin-1-one is sourced from PubChem (CID 166444006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).