3-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

C22H13BrF3N3O2 — CID 137125712

IUPAC3-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1cc(Br)ccc1O
InChIInChI=1S/C22H13BrF3N3O2/c23-16-8-9-19(30)14(11-16)12-27-29-20(13-4-3-5-15(10-13)22(24,25)26)28-18-7-2-1-6-17(18)21(29)31/h1-12,30H
InChIKeyFIEBLMZQMYLQOQ-UHFFFAOYSA-N
MW488.26 g/mol
LogP5.43
Rot. Bonds3

About 3-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

3-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 137125712) has the molecular formula C22H13BrF3N3O2 and a molecular weight of 488.26 g/mol. Its IUPAC name is 3-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
PubChem CID137125712
Molecular FormulaC22H13BrF3N3O2
Molecular Weight488.26 g/mol
Exact Mass487.01
IUPAC Name3-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1cc(Br)ccc1O
InChIInChI=1S/C22H13BrF3N3O2/c23-16-8-9-19(30)14(11-16)12-27-29-20(13-4-3-5-15(10-13)22(24,25)26)28-18-7-2-1-6-17(18)21(29)31/h1-12,30H
InChIKeyFIEBLMZQMYLQOQ-UHFFFAOYSA-N
XLogP5.43
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.26
LogP ≤ 55.43
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
3-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 6904442
2-[2-(5-Bromo-2-hydroxy-phenyl)-vinyl]-3-ethyl-3H-quinazolin-4-one
CID 135439014
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
2-[(5-bromo-2-hydroxybenzylidene)amino]-N-phenylbenzamide
CID 1009807
2-[2-(5-Bromo-2-hydroxyphenyl)ethenyl]-3-ethylquinazolin-4-one
CID 2880269
6-Bromo-3-(4-(((2-hydroxyphenyl)methylene)amino)phenyl)-2-methyl-4(3H)-quinazolinone
CID 63453
3-[(4E)-4-[(3,5-dibromo-2-hydroxy-phenyl)methylene]-2-methyl-5-oxo-imidazol-1-yl]-2-phenyl-quinazolin-4-one
CID 6474971

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The IUPAC name of 3-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 137125712) is 3-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.
What is the SMILES notation for 3-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The canonical SMILES for 3-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1cc(Br)ccc1O.
What is the InChIKey of 3-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The InChIKey is FIEBLMZQMYLQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13BrF3N3O2/c23-16-8-9-19(30)14(11-16)12-27-29-20(13-4-3-5-15(10-13)22(24,25)26)28-18-7-2-1-6-17(18)21(29)31/h1-12,30H.
What are the key properties of 3-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
3-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 488.26 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 137125712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).