6,8-dibromo-2-phenyl-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]quinazolin-4-one

C23H15Br2N3O — CID 42632294

IUPAC6,8-dibromo-2-phenyl-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]quinazolin-4-one
SMILESO=c1c2cc(Br)cc(Br)c2nc(-c2ccccc2)n1/N=C/C=C/c1ccccc1
InChIInChI=1S/C23H15Br2N3O/c24-18-14-19-21(20(25)15-18)27-22(17-11-5-2-6-12-17)28(23(19)29)26-13-7-10-16-8-3-1-4-9-16/h1-15H/b10-7+,26-13+
InChIKeyZXOLSXIUMAADPO-ROTGVJTKSA-N
MW509.20 g/mol
LogP6.14
Rot. Bonds4

About 6,8-dibromo-2-phenyl-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]quinazolin-4-one

6,8-dibromo-2-phenyl-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]quinazolin-4-one (PubChem CID 42632294) has the molecular formula C23H15Br2N3O and a molecular weight of 509.20 g/mol. Its IUPAC name is 6,8-dibromo-2-phenyl-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]quinazolin-4-one.

Molecular Properties

Compound Name6,8-dibromo-2-phenyl-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]quinazolin-4-one
PubChem CID42632294
Molecular FormulaC23H15Br2N3O
Molecular Weight509.20 g/mol
Exact Mass506.96
IUPAC Name6,8-dibromo-2-phenyl-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]quinazolin-4-one
SMILESO=c1c2cc(Br)cc(Br)c2nc(-c2ccccc2)n1/N=C/C=C/c1ccccc1
InChIInChI=1S/C23H15Br2N3O/c24-18-14-19-21(20(25)15-18)27-22(17-11-5-2-6-12-17)28(23(19)29)26-13-7-10-16-8-3-1-4-9-16/h1-15H/b10-7+,26-13+
InChIKeyZXOLSXIUMAADPO-ROTGVJTKSA-N
XLogP6.14
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.20
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-2-phenyl-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]quinazolin-4-one?
The IUPAC name of 6,8-dibromo-2-phenyl-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]quinazolin-4-one (CID 42632294) is 6,8-dibromo-2-phenyl-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]quinazolin-4-one.
What is the SMILES notation for 6,8-dibromo-2-phenyl-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]quinazolin-4-one?
The canonical SMILES for 6,8-dibromo-2-phenyl-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]quinazolin-4-one is O=c1c2cc(Br)cc(Br)c2nc(-c2ccccc2)n1/N=C/C=C/c1ccccc1.
What is the InChIKey of 6,8-dibromo-2-phenyl-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]quinazolin-4-one?
The InChIKey is ZXOLSXIUMAADPO-ROTGVJTKSA-N. The full InChI is InChI=1S/C23H15Br2N3O/c24-18-14-19-21(20(25)15-18)27-22(17-11-5-2-6-12-17)28(23(19)29)26-13-7-10-16-8-3-1-4-9-16/h1-15H/b10-7+,26-13+.
What are the key properties of 6,8-dibromo-2-phenyl-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]quinazolin-4-one?
6,8-dibromo-2-phenyl-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]quinazolin-4-one has a molecular weight of 509.20 g/mol, XLogP of 6.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-2-phenyl-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]quinazolin-4-one is sourced from PubChem (CID 42632294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).