4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-(2,5-dioxopyrrol-1-yl)benzamide

C25H14Br2N4O4 — CID 46854377

IUPAC4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-(2,5-dioxopyrrol-1-yl)benzamide
SMILESO=C(NN1C(=O)C=CC1=O)c1ccc(-n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1
InChIInChI=1S/C25H14Br2N4O4/c26-16-12-18-22(19(27)13-16)28-23(14-4-2-1-3-5-14)30(25(18)35)17-8-6-15(7-9-17)24(34)29-31-20(32)10-11-21(31)33/h1-13H,(H,29,34)
InChIKeyBHBBPCPUSOKVBZ-UHFFFAOYSA-N
MW594.22 g/mol
LogP4.15
Rot. Bonds4

About 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-(2,5-dioxopyrrol-1-yl)benzamide

4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-(2,5-dioxopyrrol-1-yl)benzamide (PubChem CID 46854377) has the molecular formula C25H14Br2N4O4 and a molecular weight of 594.22 g/mol. Its IUPAC name is 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-(2,5-dioxopyrrol-1-yl)benzamide.

Molecular Properties

Compound Name4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-(2,5-dioxopyrrol-1-yl)benzamide
PubChem CID46854377
Molecular FormulaC25H14Br2N4O4
Molecular Weight594.22 g/mol
Exact Mass591.94
IUPAC Name4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-(2,5-dioxopyrrol-1-yl)benzamide
SMILESO=C(NN1C(=O)C=CC1=O)c1ccc(-n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1
InChIInChI=1S/C25H14Br2N4O4/c26-16-12-18-22(19(27)13-16)28-23(14-4-2-1-3-5-14)30(25(18)35)17-8-6-15(7-9-17)24(34)29-31-20(32)10-11-21(31)33/h1-13H,(H,29,34)
InChIKeyBHBBPCPUSOKVBZ-UHFFFAOYSA-N
XLogP4.15
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.22
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-(2,5-dioxopyrrol-1-yl)benzamide?
The IUPAC name of 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-(2,5-dioxopyrrol-1-yl)benzamide (CID 46854377) is 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-(2,5-dioxopyrrol-1-yl)benzamide.
What is the SMILES notation for 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-(2,5-dioxopyrrol-1-yl)benzamide?
The canonical SMILES for 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-(2,5-dioxopyrrol-1-yl)benzamide is O=C(NN1C(=O)C=CC1=O)c1ccc(-n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1.
What is the InChIKey of 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-(2,5-dioxopyrrol-1-yl)benzamide?
The InChIKey is BHBBPCPUSOKVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14Br2N4O4/c26-16-12-18-22(19(27)13-16)28-23(14-4-2-1-3-5-14)30(25(18)35)17-8-6-15(7-9-17)24(34)29-31-20(32)10-11-21(31)33/h1-13H,(H,29,34).
What are the key properties of 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-(2,5-dioxopyrrol-1-yl)benzamide?
4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-(2,5-dioxopyrrol-1-yl)benzamide has a molecular weight of 594.22 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-(2,5-dioxopyrrol-1-yl)benzamide is sourced from PubChem (CID 46854377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).