8-amino-7-benzoyl-4-(4-bromophenoxy)-6-(4-chlorophenyl)-2-phenylphthalazin-1-one

C33H21BrClN3O3 — CID 15856768

IUPAC8-amino-7-benzoyl-4-(4-bromophenoxy)-6-(4-chlorophenyl)-2-phenylphthalazin-1-one
SMILESNc1c(C(=O)c2ccccc2)c(-c2ccc(Cl)cc2)cc2c(Oc3ccc(Br)cc3)nn(-c3ccccc3)c(=O)c12
InChIInChI=1S/C33H21BrClN3O3/c34-22-13-17-25(18-14-22)41-32-27-19-26(20-11-15-23(35)16-12-20)28(31(39)21-7-3-1-4-8-21)30(36)29(27)33(40)38(37-32)24-9-5-2-6-10-24/h1-19H,36H2
InChIKeyUDSBMSRAMJAMPK-UHFFFAOYSA-N
MW622.91 g/mol
LogP8.07
Rot. Bonds6

About 8-amino-7-benzoyl-4-(4-bromophenoxy)-6-(4-chlorophenyl)-2-phenylphthalazin-1-one

8-amino-7-benzoyl-4-(4-bromophenoxy)-6-(4-chlorophenyl)-2-phenylphthalazin-1-one (PubChem CID 15856768) has the molecular formula C33H21BrClN3O3 and a molecular weight of 622.91 g/mol. Its IUPAC name is 8-amino-7-benzoyl-4-(4-bromophenoxy)-6-(4-chlorophenyl)-2-phenylphthalazin-1-one.

Molecular Properties

Compound Name8-amino-7-benzoyl-4-(4-bromophenoxy)-6-(4-chlorophenyl)-2-phenylphthalazin-1-one
PubChem CID15856768
Molecular FormulaC33H21BrClN3O3
Molecular Weight622.91 g/mol
Exact Mass621.05
IUPAC Name8-amino-7-benzoyl-4-(4-bromophenoxy)-6-(4-chlorophenyl)-2-phenylphthalazin-1-one
SMILESNc1c(C(=O)c2ccccc2)c(-c2ccc(Cl)cc2)cc2c(Oc3ccc(Br)cc3)nn(-c3ccccc3)c(=O)c12
InChIInChI=1S/C33H21BrClN3O3/c34-22-13-17-25(18-14-22)41-32-27-19-26(20-11-15-23(35)16-12-20)28(31(39)21-7-3-1-4-8-21)30(36)29(27)33(40)38(37-32)24-9-5-2-6-10-24/h1-19H,36H2
InChIKeyUDSBMSRAMJAMPK-UHFFFAOYSA-N
XLogP8.07
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.91
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-amino-7-benzoyl-4-(4-bromophenoxy)-6-(4-chlorophenyl)-2-phenylphthalazin-1-one?
The IUPAC name of 8-amino-7-benzoyl-4-(4-bromophenoxy)-6-(4-chlorophenyl)-2-phenylphthalazin-1-one (CID 15856768) is 8-amino-7-benzoyl-4-(4-bromophenoxy)-6-(4-chlorophenyl)-2-phenylphthalazin-1-one.
What is the SMILES notation for 8-amino-7-benzoyl-4-(4-bromophenoxy)-6-(4-chlorophenyl)-2-phenylphthalazin-1-one?
The canonical SMILES for 8-amino-7-benzoyl-4-(4-bromophenoxy)-6-(4-chlorophenyl)-2-phenylphthalazin-1-one is Nc1c(C(=O)c2ccccc2)c(-c2ccc(Cl)cc2)cc2c(Oc3ccc(Br)cc3)nn(-c3ccccc3)c(=O)c12.
What is the InChIKey of 8-amino-7-benzoyl-4-(4-bromophenoxy)-6-(4-chlorophenyl)-2-phenylphthalazin-1-one?
The InChIKey is UDSBMSRAMJAMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21BrClN3O3/c34-22-13-17-25(18-14-22)41-32-27-19-26(20-11-15-23(35)16-12-20)28(31(39)21-7-3-1-4-8-21)30(36)29(27)33(40)38(37-32)24-9-5-2-6-10-24/h1-19H,36H2.
What are the key properties of 8-amino-7-benzoyl-4-(4-bromophenoxy)-6-(4-chlorophenyl)-2-phenylphthalazin-1-one?
8-amino-7-benzoyl-4-(4-bromophenoxy)-6-(4-chlorophenyl)-2-phenylphthalazin-1-one has a molecular weight of 622.91 g/mol, XLogP of 8.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-7-benzoyl-4-(4-bromophenoxy)-6-(4-chlorophenyl)-2-phenylphthalazin-1-one is sourced from PubChem (CID 15856768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).