2-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]-4-phenylphthalazin-1-one

C23H19Cl2N3O — CID 36698847

IUPAC2-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]-4-phenylphthalazin-1-one
SMILESCN(Cc1cccc(Cl)c1Cl)Cn1nc(-c2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C23H19Cl2N3O/c1-27(14-17-10-7-13-20(24)21(17)25)15-28-23(29)19-12-6-5-11-18(19)22(26-28)16-8-3-2-4-9-16/h2-13H,14-15H2,1H3
InChIKeyLQNMICJRWYGDPT-UHFFFAOYSA-N
MW424.33 g/mol
LogP5.46
Rot. Bonds5

About 2-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]-4-phenylphthalazin-1-one

2-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]-4-phenylphthalazin-1-one (PubChem CID 36698847) has the molecular formula C23H19Cl2N3O and a molecular weight of 424.33 g/mol. Its IUPAC name is 2-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]-4-phenylphthalazin-1-one.

Molecular Properties

Compound Name2-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]-4-phenylphthalazin-1-one
PubChem CID36698847
Molecular FormulaC23H19Cl2N3O
Molecular Weight424.33 g/mol
Exact Mass423.09
IUPAC Name2-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]-4-phenylphthalazin-1-one
SMILESCN(Cc1cccc(Cl)c1Cl)Cn1nc(-c2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C23H19Cl2N3O/c1-27(14-17-10-7-13-20(24)21(17)25)15-28-23(29)19-12-6-5-11-18(19)22(26-28)16-8-3-2-4-9-16/h2-13H,14-15H2,1H3
InChIKeyLQNMICJRWYGDPT-UHFFFAOYSA-N
XLogP5.46
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.33
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]-4-phenylphthalazin-1-one?
The IUPAC name of 2-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]-4-phenylphthalazin-1-one (CID 36698847) is 2-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]-4-phenylphthalazin-1-one.
What is the SMILES notation for 2-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]-4-phenylphthalazin-1-one?
The canonical SMILES for 2-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]-4-phenylphthalazin-1-one is CN(Cc1cccc(Cl)c1Cl)Cn1nc(-c2ccccc2)c2ccccc2c1=O.
What is the InChIKey of 2-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]-4-phenylphthalazin-1-one?
The InChIKey is LQNMICJRWYGDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N3O/c1-27(14-17-10-7-13-20(24)21(17)25)15-28-23(29)19-12-6-5-11-18(19)22(26-28)16-8-3-2-4-9-16/h2-13H,14-15H2,1H3.
What are the key properties of 2-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]-4-phenylphthalazin-1-one?
2-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]-4-phenylphthalazin-1-one has a molecular weight of 424.33 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]-4-phenylphthalazin-1-one is sourced from PubChem (CID 36698847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).