3-[(E)-benzylideneamino]-6,8-dibromo-2-phenylquinazolin-4-one

C21H13Br2N3O — CID 42632189

IUPAC3-[(E)-benzylideneamino]-6,8-dibromo-2-phenylquinazolin-4-one
SMILESO=c1c2cc(Br)cc(Br)c2nc(-c2ccccc2)n1/N=C/c1ccccc1
InChIInChI=1S/C21H13Br2N3O/c22-16-11-17-19(18(23)12-16)25-20(15-9-5-2-6-10-15)26(21(17)27)24-13-14-7-3-1-4-8-14/h1-13H/b24-13+
InChIKeyFELYDPFIYDZUAS-ZMOGYAJESA-N
MW483.16 g/mol
LogP5.47
Rot. Bonds3

About 3-[(E)-benzylideneamino]-6,8-dibromo-2-phenylquinazolin-4-one

3-[(E)-benzylideneamino]-6,8-dibromo-2-phenylquinazolin-4-one (PubChem CID 42632189) has the molecular formula C21H13Br2N3O and a molecular weight of 483.16 g/mol. Its IUPAC name is 3-[(E)-benzylideneamino]-6,8-dibromo-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name3-[(E)-benzylideneamino]-6,8-dibromo-2-phenylquinazolin-4-one
PubChem CID42632189
Molecular FormulaC21H13Br2N3O
Molecular Weight483.16 g/mol
Exact Mass480.94
IUPAC Name3-[(E)-benzylideneamino]-6,8-dibromo-2-phenylquinazolin-4-one
SMILESO=c1c2cc(Br)cc(Br)c2nc(-c2ccccc2)n1/N=C/c1ccccc1
InChIInChI=1S/C21H13Br2N3O/c22-16-11-17-19(18(23)12-16)25-20(15-9-5-2-6-10-15)26(21(17)27)24-13-14-7-3-1-4-8-14/h1-13H/b24-13+
InChIKeyFELYDPFIYDZUAS-ZMOGYAJESA-N
XLogP5.47
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.16
LogP ≤ 55.47
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 3-[(E)-benzylideneamino]-6,8-dibromo-2-phenylquinazolin-4-one?
The IUPAC name of 3-[(E)-benzylideneamino]-6,8-dibromo-2-phenylquinazolin-4-one (CID 42632189) is 3-[(E)-benzylideneamino]-6,8-dibromo-2-phenylquinazolin-4-one.
What is the SMILES notation for 3-[(E)-benzylideneamino]-6,8-dibromo-2-phenylquinazolin-4-one?
The canonical SMILES for 3-[(E)-benzylideneamino]-6,8-dibromo-2-phenylquinazolin-4-one is O=c1c2cc(Br)cc(Br)c2nc(-c2ccccc2)n1/N=C/c1ccccc1.
What is the InChIKey of 3-[(E)-benzylideneamino]-6,8-dibromo-2-phenylquinazolin-4-one?
The InChIKey is FELYDPFIYDZUAS-ZMOGYAJESA-N. The full InChI is InChI=1S/C21H13Br2N3O/c22-16-11-17-19(18(23)12-16)25-20(15-9-5-2-6-10-15)26(21(17)27)24-13-14-7-3-1-4-8-14/h1-13H/b24-13+.
What are the key properties of 3-[(E)-benzylideneamino]-6,8-dibromo-2-phenylquinazolin-4-one?
3-[(E)-benzylideneamino]-6,8-dibromo-2-phenylquinazolin-4-one has a molecular weight of 483.16 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-benzylideneamino]-6,8-dibromo-2-phenylquinazolin-4-one is sourced from PubChem (CID 42632189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).