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

C29H20Br2N4O3 — CID 46854544

IUPAC4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccc(-n3c(-c4ccccc4)nc4c(Br)cc(Br)cc4c3=O)cc2)cc1
InChIInChI=1S/C29H20Br2N4O3/c1-38-23-13-7-18(8-14-23)17-32-34-28(36)20-9-11-22(12-10-20)35-27(19-5-3-2-4-6-19)33-26-24(29(35)37)15-21(30)16-25(26)31/h2-17H,1H3,(H,34,36)/b32-17+
InChIKeyJXHVLOWPSFFALO-VTNSRFBWSA-N
MW632.31 g/mol
LogP6.35
Rot. Bonds6

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

4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide (PubChem CID 46854544) has the molecular formula C29H20Br2N4O3 and a molecular weight of 632.31 g/mol. Its IUPAC name is 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
PubChem CID46854544
Molecular FormulaC29H20Br2N4O3
Molecular Weight632.31 g/mol
Exact Mass629.99
IUPAC Name4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccc(-n3c(-c4ccccc4)nc4c(Br)cc(Br)cc4c3=O)cc2)cc1
InChIInChI=1S/C29H20Br2N4O3/c1-38-23-13-7-18(8-14-23)17-32-34-28(36)20-9-11-22(12-10-20)35-27(19-5-3-2-4-6-19)33-26-24(29(35)37)15-21(30)16-25(26)31/h2-17H,1H3,(H,34,36)/b32-17+
InChIKeyJXHVLOWPSFFALO-VTNSRFBWSA-N
XLogP6.35
TPSA85.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.31
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide (CID 46854544) is 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide is COc1ccc(/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-methoxyphenyl)methylideneamino]benzamide?
The InChIKey is JXHVLOWPSFFALO-VTNSRFBWSA-N. The full InChI is InChI=1S/C29H20Br2N4O3/c1-38-23-13-7-18(8-14-23)17-32-34-28(36)20-9-11-22(12-10-20)35-27(19-5-3-2-4-6-19)33-26-24(29(35)37)15-21(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-methoxyphenyl)methylideneamino]benzamide?
4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide has a molecular weight of 632.31 g/mol, XLogP of 6.35, 6 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-[(E)-(4-methoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 46854544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).