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

C21H13Br2N3O2 — CID 135879385

IUPAC6,8-dibromo-3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
SMILESO=c1c2cc(Br)cc(Br)c2nc(-c2ccccc2)n1/N=C/c1ccccc1O
InChIInChI=1S/C21H13Br2N3O2/c22-15-10-16-19(17(23)11-15)25-20(13-6-2-1-3-7-13)26(21(16)28)24-12-14-8-4-5-9-18(14)27/h1-12,27H/b24-12+
InChIKeyGVIWYJLWYJQDSM-WYMPLXKRSA-N
MW499.16 g/mol
LogP5.18
Rot. Bonds3

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

6,8-dibromo-3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-phenylquinazolin-4-one (PubChem CID 135879385) has the molecular formula C21H13Br2N3O2 and a molecular weight of 499.16 g/mol. Its IUPAC name is 6,8-dibromo-3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name6,8-dibromo-3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
PubChem CID135879385
Molecular FormulaC21H13Br2N3O2
Molecular Weight499.16 g/mol
Exact Mass496.94
IUPAC Name6,8-dibromo-3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
SMILESO=c1c2cc(Br)cc(Br)c2nc(-c2ccccc2)n1/N=C/c1ccccc1O
InChIInChI=1S/C21H13Br2N3O2/c22-15-10-16-19(17(23)11-15)25-20(13-6-2-1-3-7-13)26(21(16)28)24-12-14-8-4-5-9-18(14)27/h1-12,27H/b24-12+
InChIKeyGVIWYJLWYJQDSM-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_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-{[(E)-(2-hydroxyphenyl)methylidene]amino}-2-phenyl-4(3H)-quinazolinone
CID 135539638
3-{[(2-Hydroxyphenyl)methylidene]amino}-2-methyl-3,4-dihydroquinazolin-4-one
CID 135446665
(E)-3-(4-bromophenyl)-2-(2-hydroxystyryl)quinazolin-4(3H)-one
CID 135419108
3-{[(E)-(2-hydroxyphenyl)methylidene]amino}-2-propylquinazolin-4(3H)-one
CID 135449601
3-{[(E)-(5-bromo-2-hydroxyphenyl)methylidene]amino}-2-methylquinazolin-4(3H)-one
CID 135576466
3-[(3,5-dibromo-2-hydroxybenzylidene)amino]-2-methyl-4(3H)-quinazolinone
CID 135531547
3-((4-Hydroxybenzylidene)amino)-2-phenyl-4(3H)-quinazolinone
CID 135770163
4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]benzamide
CID 135873969
4(3H)-Quinazolinone, 8-bromo-3-(2-(2,5-dihydroxyphenyl)ethyl)-2-phenyl-
CID 63302
6-Bromo-3-(4-(((2-hydroxyphenyl)methylene)amino)phenyl)-2-methyl-4(3H)-quinazolinone
CID 63453
4(3H)-Quinazolinone, 6,8-dibromo-3-(2-(2,5-dihydroxyphenyl)ethyl)-2-phenyl-
CID 63643
4(3H)-Quinazolinone, 6,8-dibromo-3-(2-(3,4-dihydroxyphenyl)ethyl)-2-phenyl-
CID 63812

Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-phenylquinazolin-4-one?
The IUPAC name of 6,8-dibromo-3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-phenylquinazolin-4-one (CID 135879385) is 6,8-dibromo-3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-phenylquinazolin-4-one.
What is the SMILES notation for 6,8-dibromo-3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-phenylquinazolin-4-one?
The canonical SMILES for 6,8-dibromo-3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-phenylquinazolin-4-one is O=c1c2cc(Br)cc(Br)c2nc(-c2ccccc2)n1/N=C/c1ccccc1O.
What is the InChIKey of 6,8-dibromo-3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-phenylquinazolin-4-one?
The InChIKey is GVIWYJLWYJQDSM-WYMPLXKRSA-N. The full InChI is InChI=1S/C21H13Br2N3O2/c22-15-10-16-19(17(23)11-15)25-20(13-6-2-1-3-7-13)26(21(16)28)24-12-14-8-4-5-9-18(14)27/h1-12,27H/b24-12+.
What are the key properties of 6,8-dibromo-3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-phenylquinazolin-4-one?
6,8-dibromo-3-[(E)-(2-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)-(2-hydroxyphenyl)methylideneamino]-2-phenylquinazolin-4-one is sourced from PubChem (CID 135879385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).