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

C32H20Br2N4O2 — CID 46854701

IUPAC4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-naphthalen-2-ylmethylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc2ccccc2c1)c1ccc(-n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1
InChIInChI=1S/C32H20Br2N4O2/c33-25-17-27-29(28(34)18-25)36-30(22-7-2-1-3-8-22)38(32(27)40)26-14-12-23(13-15-26)31(39)37-35-19-20-10-11-21-6-4-5-9-24(21)16-20/h1-19H,(H,37,39)/b35-19+
InChIKeyFISFVXMIXFHZDM-XZYGTATASA-N
MW652.35 g/mol
LogP7.49
Rot. Bonds5

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

4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-naphthalen-2-ylmethylideneamino]benzamide (PubChem CID 46854701) has the molecular formula C32H20Br2N4O2 and a molecular weight of 652.35 g/mol. Its IUPAC name is 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-naphthalen-2-ylmethylideneamino]benzamide.

Molecular Properties

Compound Name4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-naphthalen-2-ylmethylideneamino]benzamide
PubChem CID46854701
Molecular FormulaC32H20Br2N4O2
Molecular Weight652.35 g/mol
Exact Mass650.00
IUPAC Name4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-naphthalen-2-ylmethylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc2ccccc2c1)c1ccc(-n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1
InChIInChI=1S/C32H20Br2N4O2/c33-25-17-27-29(28(34)18-25)36-30(22-7-2-1-3-8-22)38(32(27)40)26-14-12-23(13-15-26)31(39)37-35-19-20-10-11-21-6-4-5-9-24(21)16-20/h1-19H,(H,37,39)/b35-19+
InChIKeyFISFVXMIXFHZDM-XZYGTATASA-N
XLogP7.49
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.35
LogP ≤ 57.49
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)-naphthalen-2-ylmethylideneamino]benzamide?
The IUPAC name of 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-naphthalen-2-ylmethylideneamino]benzamide (CID 46854701) is 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-naphthalen-2-ylmethylideneamino]benzamide.
What is the SMILES notation for 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-naphthalen-2-ylmethylideneamino]benzamide?
The canonical SMILES for 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-naphthalen-2-ylmethylideneamino]benzamide is O=C(N/N=C/c1ccc2ccccc2c1)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-[(E)-naphthalen-2-ylmethylideneamino]benzamide?
The InChIKey is FISFVXMIXFHZDM-XZYGTATASA-N. The full InChI is InChI=1S/C32H20Br2N4O2/c33-25-17-27-29(28(34)18-25)36-30(22-7-2-1-3-8-22)38(32(27)40)26-14-12-23(13-15-26)31(39)37-35-19-20-10-11-21-6-4-5-9-24(21)16-20/h1-19H,(H,37,39)/b35-19+.
What are the key properties of 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-naphthalen-2-ylmethylideneamino]benzamide?
4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-naphthalen-2-ylmethylideneamino]benzamide has a molecular weight of 652.35 g/mol, XLogP of 7.49, 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)-naphthalen-2-ylmethylideneamino]benzamide is sourced from PubChem (CID 46854701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).