8-amino-7-benzoyl-4-(4-bromophenoxy)-2,6-diphenylphthalazin-1-one

C33H22BrN3O3 — CID 15856762

IUPAC8-amino-7-benzoyl-4-(4-bromophenoxy)-2,6-diphenylphthalazin-1-one
SMILESNc1c(C(=O)c2ccccc2)c(-c2ccccc2)cc2c(Oc3ccc(Br)cc3)nn(-c3ccccc3)c(=O)c12
InChIInChI=1S/C33H22BrN3O3/c34-23-16-18-25(19-17-23)40-32-27-20-26(21-10-4-1-5-11-21)28(31(38)22-12-6-2-7-13-22)30(35)29(27)33(39)37(36-32)24-14-8-3-9-15-24/h1-20H,35H2
InChIKeyAMAJZYUANOAHPB-UHFFFAOYSA-N
MW588.46 g/mol
LogP7.42
Rot. Bonds6

About 8-amino-7-benzoyl-4-(4-bromophenoxy)-2,6-diphenylphthalazin-1-one

8-amino-7-benzoyl-4-(4-bromophenoxy)-2,6-diphenylphthalazin-1-one (PubChem CID 15856762) has the molecular formula C33H22BrN3O3 and a molecular weight of 588.46 g/mol. Its IUPAC name is 8-amino-7-benzoyl-4-(4-bromophenoxy)-2,6-diphenylphthalazin-1-one.

Molecular Properties

Compound Name8-amino-7-benzoyl-4-(4-bromophenoxy)-2,6-diphenylphthalazin-1-one
PubChem CID15856762
Molecular FormulaC33H22BrN3O3
Molecular Weight588.46 g/mol
Exact Mass587.08
IUPAC Name8-amino-7-benzoyl-4-(4-bromophenoxy)-2,6-diphenylphthalazin-1-one
SMILESNc1c(C(=O)c2ccccc2)c(-c2ccccc2)cc2c(Oc3ccc(Br)cc3)nn(-c3ccccc3)c(=O)c12
InChIInChI=1S/C33H22BrN3O3/c34-23-16-18-25(19-17-23)40-32-27-20-26(21-10-4-1-5-11-21)28(31(38)22-12-6-2-7-13-22)30(35)29(27)33(39)37(36-32)24-14-8-3-9-15-24/h1-20H,35H2
InChIKeyAMAJZYUANOAHPB-UHFFFAOYSA-N
XLogP7.42
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.46
LogP ≤ 57.42
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)-2,6-diphenylphthalazin-1-one?
The IUPAC name of 8-amino-7-benzoyl-4-(4-bromophenoxy)-2,6-diphenylphthalazin-1-one (CID 15856762) is 8-amino-7-benzoyl-4-(4-bromophenoxy)-2,6-diphenylphthalazin-1-one.
What is the SMILES notation for 8-amino-7-benzoyl-4-(4-bromophenoxy)-2,6-diphenylphthalazin-1-one?
The canonical SMILES for 8-amino-7-benzoyl-4-(4-bromophenoxy)-2,6-diphenylphthalazin-1-one is Nc1c(C(=O)c2ccccc2)c(-c2ccccc2)cc2c(Oc3ccc(Br)cc3)nn(-c3ccccc3)c(=O)c12.
What is the InChIKey of 8-amino-7-benzoyl-4-(4-bromophenoxy)-2,6-diphenylphthalazin-1-one?
The InChIKey is AMAJZYUANOAHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22BrN3O3/c34-23-16-18-25(19-17-23)40-32-27-20-26(21-10-4-1-5-11-21)28(31(38)22-12-6-2-7-13-22)30(35)29(27)33(39)37(36-32)24-14-8-3-9-15-24/h1-20H,35H2.
What are the key properties of 8-amino-7-benzoyl-4-(4-bromophenoxy)-2,6-diphenylphthalazin-1-one?
8-amino-7-benzoyl-4-(4-bromophenoxy)-2,6-diphenylphthalazin-1-one has a molecular weight of 588.46 g/mol, XLogP of 7.42, 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)-2,6-diphenylphthalazin-1-one is sourced from PubChem (CID 15856762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).