5-(4-bromobenzoyl)-6-(3-bromophenyl)-3-phenyl-1,3-diazinane-2,4-dione

C23H16Br2N2O3 — CID 42957318

IUPAC5-(4-bromobenzoyl)-6-(3-bromophenyl)-3-phenyl-1,3-diazinane-2,4-dione
SMILESO=C(c1ccc(Br)cc1)C1C(=O)N(c2ccccc2)C(=O)NC1c1cccc(Br)c1
InChIInChI=1S/C23H16Br2N2O3/c24-16-11-9-14(10-12-16)21(28)19-20(15-5-4-6-17(25)13-15)26-23(30)27(22(19)29)18-7-2-1-3-8-18/h1-13,19-20H,(H,26,30)
InChIKeyDKRJAVXBJKAZCT-UHFFFAOYSA-N
MW528.20 g/mol
LogP5.51
Rot. Bonds4

About 5-(4-bromobenzoyl)-6-(3-bromophenyl)-3-phenyl-1,3-diazinane-2,4-dione

5-(4-bromobenzoyl)-6-(3-bromophenyl)-3-phenyl-1,3-diazinane-2,4-dione (PubChem CID 42957318) has the molecular formula C23H16Br2N2O3 and a molecular weight of 528.20 g/mol. Its IUPAC name is 5-(4-bromobenzoyl)-6-(3-bromophenyl)-3-phenyl-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name5-(4-bromobenzoyl)-6-(3-bromophenyl)-3-phenyl-1,3-diazinane-2,4-dione
PubChem CID42957318
Molecular FormulaC23H16Br2N2O3
Molecular Weight528.20 g/mol
Exact Mass525.95
IUPAC Name5-(4-bromobenzoyl)-6-(3-bromophenyl)-3-phenyl-1,3-diazinane-2,4-dione
SMILESO=C(c1ccc(Br)cc1)C1C(=O)N(c2ccccc2)C(=O)NC1c1cccc(Br)c1
InChIInChI=1S/C23H16Br2N2O3/c24-16-11-9-14(10-12-16)21(28)19-20(15-5-4-6-17(25)13-15)26-23(30)27(22(19)29)18-7-2-1-3-8-18/h1-13,19-20H,(H,26,30)
InChIKeyDKRJAVXBJKAZCT-UHFFFAOYSA-N
XLogP5.51
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.20
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromobenzoyl)-6-(3-bromophenyl)-3-phenyl-1,3-diazinane-2,4-dione?
The IUPAC name of 5-(4-bromobenzoyl)-6-(3-bromophenyl)-3-phenyl-1,3-diazinane-2,4-dione (CID 42957318) is 5-(4-bromobenzoyl)-6-(3-bromophenyl)-3-phenyl-1,3-diazinane-2,4-dione.
What is the SMILES notation for 5-(4-bromobenzoyl)-6-(3-bromophenyl)-3-phenyl-1,3-diazinane-2,4-dione?
The canonical SMILES for 5-(4-bromobenzoyl)-6-(3-bromophenyl)-3-phenyl-1,3-diazinane-2,4-dione is O=C(c1ccc(Br)cc1)C1C(=O)N(c2ccccc2)C(=O)NC1c1cccc(Br)c1.
What is the InChIKey of 5-(4-bromobenzoyl)-6-(3-bromophenyl)-3-phenyl-1,3-diazinane-2,4-dione?
The InChIKey is DKRJAVXBJKAZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Br2N2O3/c24-16-11-9-14(10-12-16)21(28)19-20(15-5-4-6-17(25)13-15)26-23(30)27(22(19)29)18-7-2-1-3-8-18/h1-13,19-20H,(H,26,30).
What are the key properties of 5-(4-bromobenzoyl)-6-(3-bromophenyl)-3-phenyl-1,3-diazinane-2,4-dione?
5-(4-bromobenzoyl)-6-(3-bromophenyl)-3-phenyl-1,3-diazinane-2,4-dione has a molecular weight of 528.20 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromobenzoyl)-6-(3-bromophenyl)-3-phenyl-1,3-diazinane-2,4-dione is sourced from PubChem (CID 42957318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).