2-[(4-chlorophenyl)methyl]-4-phenylphthalazin-1-one

C21H15ClN2O — CID 1229632

IUPAC2-[(4-chlorophenyl)methyl]-4-phenylphthalazin-1-one
SMILESO=c1c2ccccc2c(-c2ccccc2)nn1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H15ClN2O/c22-17-12-10-15(11-13-17)14-24-21(25)19-9-5-4-8-18(19)20(23-24)16-6-2-1-3-7-16/h1-13H,14H2
InChIKeyJESWQTSJOGWRKD-UHFFFAOYSA-N
MW346.82 g/mol
LogP4.77
Rot. Bonds3

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

2-[(4-chlorophenyl)methyl]-4-phenylphthalazin-1-one (PubChem CID 1229632) has the molecular formula C21H15ClN2O and a molecular weight of 346.82 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-4-phenylphthalazin-1-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-4-phenylphthalazin-1-one
PubChem CID1229632
Molecular FormulaC21H15ClN2O
Molecular Weight346.82 g/mol
Exact Mass346.09
IUPAC Name2-[(4-chlorophenyl)methyl]-4-phenylphthalazin-1-one
SMILESO=c1c2ccccc2c(-c2ccccc2)nn1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H15ClN2O/c22-17-12-10-15(11-13-17)14-24-21(25)19-9-5-4-8-18(19)20(23-24)16-6-2-1-3-7-16/h1-13H,14H2
InChIKeyJESWQTSJOGWRKD-UHFFFAOYSA-N
XLogP4.77
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-4-phenylphthalazin-1-one?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-4-phenylphthalazin-1-one (CID 1229632) is 2-[(4-chlorophenyl)methyl]-4-phenylphthalazin-1-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-4-phenylphthalazin-1-one?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-4-phenylphthalazin-1-one is O=c1c2ccccc2c(-c2ccccc2)nn1Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-4-phenylphthalazin-1-one?
The InChIKey is JESWQTSJOGWRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O/c22-17-12-10-15(11-13-17)14-24-21(25)19-9-5-4-8-18(19)20(23-24)16-6-2-1-3-7-16/h1-13H,14H2.
What are the key properties of 2-[(4-chlorophenyl)methyl]-4-phenylphthalazin-1-one?
2-[(4-chlorophenyl)methyl]-4-phenylphthalazin-1-one has a molecular weight of 346.82 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-4-phenylphthalazin-1-one is sourced from PubChem (CID 1229632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).