4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide

C29H20Br2N4O2 — CID 46854545

IUPAC4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
SMILESCc1ccc(/C=N/NC(=O)c2ccc(-n3c(-c4ccccc4)nc4c(Br)cc(Br)cc4c3=O)cc2)cc1
InChIInChI=1S/C29H20Br2N4O2/c1-18-7-9-19(10-8-18)17-32-34-28(36)21-11-13-23(14-12-21)35-27(20-5-3-2-4-6-20)33-26-24(29(35)37)15-22(30)16-25(26)31/h2-17H,1H3,(H,34,36)/b32-17+
InChIKeyJHEVHXUMTZVDOH-VTNSRFBWSA-N
MW616.31 g/mol
LogP6.65
Rot. Bonds5

About 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide

4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide (PubChem CID 46854545) has the molecular formula C29H20Br2N4O2 and a molecular weight of 616.31 g/mol. Its IUPAC name is 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
PubChem CID46854545
Molecular FormulaC29H20Br2N4O2
Molecular Weight616.31 g/mol
Exact Mass614.00
IUPAC Name4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
SMILESCc1ccc(/C=N/NC(=O)c2ccc(-n3c(-c4ccccc4)nc4c(Br)cc(Br)cc4c3=O)cc2)cc1
InChIInChI=1S/C29H20Br2N4O2/c1-18-7-9-19(10-8-18)17-32-34-28(36)21-11-13-23(14-12-21)35-27(20-5-3-2-4-6-20)33-26-24(29(35)37)15-22(30)16-25(26)31/h2-17H,1H3,(H,34,36)/b32-17+
InChIKeyJHEVHXUMTZVDOH-VTNSRFBWSA-N
XLogP6.65
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.31
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[(E)-(4-methylphenyl)methylideneamino]benzamide?
The IUPAC name of 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide (CID 46854545) is 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide?
The canonical SMILES for 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide is Cc1ccc(/C=N/NC(=O)c2ccc(-n3c(-c4ccccc4)nc4c(Br)cc(Br)cc4c3=O)cc2)cc1.
What is the InChIKey of 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide?
The InChIKey is JHEVHXUMTZVDOH-VTNSRFBWSA-N. The full InChI is InChI=1S/C29H20Br2N4O2/c1-18-7-9-19(10-8-18)17-32-34-28(36)21-11-13-23(14-12-21)35-27(20-5-3-2-4-6-20)33-26-24(29(35)37)15-22(30)16-25(26)31/h2-17H,1H3,(H,34,36)/b32-17+.
What are the key properties of 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide?
4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide has a molecular weight of 616.31 g/mol, XLogP of 6.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide is sourced from PubChem (CID 46854545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).