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

C21H14BrClN2O — CID 15959092

IUPAC2-(4-bromophenyl)-4-[(4-chlorophenyl)methyl]phthalazin-1-one
SMILESO=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1-c1ccc(Br)cc1
InChIInChI=1S/C21H14BrClN2O/c22-15-7-11-17(12-8-15)25-21(26)19-4-2-1-3-18(19)20(24-25)13-14-5-9-16(23)10-6-14/h1-12H,13H2
InChIKeyOCKGYHHJPPCJJI-UHFFFAOYSA-N
MW425.71 g/mol
LogP5.39
Rot. Bonds3

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

2-(4-bromophenyl)-4-[(4-chlorophenyl)methyl]phthalazin-1-one (PubChem CID 15959092) has the molecular formula C21H14BrClN2O and a molecular weight of 425.71 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-[(4-chlorophenyl)methyl]phthalazin-1-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-[(4-chlorophenyl)methyl]phthalazin-1-one
PubChem CID15959092
Molecular FormulaC21H14BrClN2O
Molecular Weight425.71 g/mol
Exact Mass424.00
IUPAC Name2-(4-bromophenyl)-4-[(4-chlorophenyl)methyl]phthalazin-1-one
SMILESO=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1-c1ccc(Br)cc1
InChIInChI=1S/C21H14BrClN2O/c22-15-7-11-17(12-8-15)25-21(26)19-4-2-1-3-18(19)20(24-25)13-14-5-9-16(23)10-6-14/h1-12H,13H2
InChIKeyOCKGYHHJPPCJJI-UHFFFAOYSA-N
XLogP5.39
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.71
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-[(4-chlorophenyl)methyl]phthalazin-1-one?
The IUPAC name of 2-(4-bromophenyl)-4-[(4-chlorophenyl)methyl]phthalazin-1-one (CID 15959092) is 2-(4-bromophenyl)-4-[(4-chlorophenyl)methyl]phthalazin-1-one.
What is the SMILES notation for 2-(4-bromophenyl)-4-[(4-chlorophenyl)methyl]phthalazin-1-one?
The canonical SMILES for 2-(4-bromophenyl)-4-[(4-chlorophenyl)methyl]phthalazin-1-one is O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1-c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-4-[(4-chlorophenyl)methyl]phthalazin-1-one?
The InChIKey is OCKGYHHJPPCJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrClN2O/c22-15-7-11-17(12-8-15)25-21(26)19-4-2-1-3-18(19)20(24-25)13-14-5-9-16(23)10-6-14/h1-12H,13H2.
What are the key properties of 2-(4-bromophenyl)-4-[(4-chlorophenyl)methyl]phthalazin-1-one?
2-(4-bromophenyl)-4-[(4-chlorophenyl)methyl]phthalazin-1-one has a molecular weight of 425.71 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-[(4-chlorophenyl)methyl]phthalazin-1-one is sourced from PubChem (CID 15959092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).