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

C21H13Br2N3O2 — CID 135879386

IUPAC6,8-dibromo-3-[(E)-(4-hydroxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
SMILESO=c1c2cc(Br)cc(Br)c2nc(-c2ccccc2)n1/N=C/c1ccc(O)cc1
InChIInChI=1S/C21H13Br2N3O2/c22-15-10-17-19(18(23)11-15)25-20(14-4-2-1-3-5-14)26(21(17)28)24-12-13-6-8-16(27)9-7-13/h1-12,27H/b24-12+
InChIKeyQACPEVFJMARHGJ-WYMPLXKRSA-N
MW499.16 g/mol
LogP5.18
Rot. Bonds3

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

6,8-dibromo-3-[(E)-(4-hydroxyphenyl)methylideneamino]-2-phenylquinazolin-4-one (PubChem CID 135879386) has the molecular formula C21H13Br2N3O2 and a molecular weight of 499.16 g/mol. Its IUPAC name is 6,8-dibromo-3-[(E)-(4-hydroxyphenyl)methylideneamino]-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name6,8-dibromo-3-[(E)-(4-hydroxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
PubChem CID135879386
Molecular FormulaC21H13Br2N3O2
Molecular Weight499.16 g/mol
Exact Mass496.94
IUPAC Name6,8-dibromo-3-[(E)-(4-hydroxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
SMILESO=c1c2cc(Br)cc(Br)c2nc(-c2ccccc2)n1/N=C/c1ccc(O)cc1
InChIInChI=1S/C21H13Br2N3O2/c22-15-10-17-19(18(23)11-15)25-20(14-4-2-1-3-5-14)26(21(17)28)24-12-13-6-8-16(27)9-7-13/h1-12,27H/b24-12+
InChIKeyQACPEVFJMARHGJ-WYMPLXKRSA-N
XLogP5.18
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.16
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-3-[(E)-(4-hydroxyphenyl)methylideneamino]-2-phenylquinazolin-4-one?
The IUPAC name of 6,8-dibromo-3-[(E)-(4-hydroxyphenyl)methylideneamino]-2-phenylquinazolin-4-one (CID 135879386) is 6,8-dibromo-3-[(E)-(4-hydroxyphenyl)methylideneamino]-2-phenylquinazolin-4-one.
What is the SMILES notation for 6,8-dibromo-3-[(E)-(4-hydroxyphenyl)methylideneamino]-2-phenylquinazolin-4-one?
The canonical SMILES for 6,8-dibromo-3-[(E)-(4-hydroxyphenyl)methylideneamino]-2-phenylquinazolin-4-one is O=c1c2cc(Br)cc(Br)c2nc(-c2ccccc2)n1/N=C/c1ccc(O)cc1.
What is the InChIKey of 6,8-dibromo-3-[(E)-(4-hydroxyphenyl)methylideneamino]-2-phenylquinazolin-4-one?
The InChIKey is QACPEVFJMARHGJ-WYMPLXKRSA-N. The full InChI is InChI=1S/C21H13Br2N3O2/c22-15-10-17-19(18(23)11-15)25-20(14-4-2-1-3-5-14)26(21(17)28)24-12-13-6-8-16(27)9-7-13/h1-12,27H/b24-12+.
What are the key properties of 6,8-dibromo-3-[(E)-(4-hydroxyphenyl)methylideneamino]-2-phenylquinazolin-4-one?
6,8-dibromo-3-[(E)-(4-hydroxyphenyl)methylideneamino]-2-phenylquinazolin-4-one has a molecular weight of 499.16 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-3-[(E)-(4-hydroxyphenyl)methylideneamino]-2-phenylquinazolin-4-one is sourced from PubChem (CID 135879386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).