3-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-phenylquinazolin-4-one

C21H13BrClN3O2 — CID 137058322

IUPAC3-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cc(Cl)cc(Br)c1O
InChIInChI=1S/C21H13BrClN3O2/c22-17-11-15(23)10-14(19(17)27)12-24-26-20(13-6-2-1-3-7-13)25-18-9-5-4-8-16(18)21(26)28/h1-12,27H
InChIKeyQICHYPPBMYLPRI-UHFFFAOYSA-N
MW454.71 g/mol
LogP5.07
Rot. Bonds3

About 3-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-phenylquinazolin-4-one

3-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-phenylquinazolin-4-one (PubChem CID 137058322) has the molecular formula C21H13BrClN3O2 and a molecular weight of 454.71 g/mol. Its IUPAC name is 3-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name3-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
PubChem CID137058322
Molecular FormulaC21H13BrClN3O2
Molecular Weight454.71 g/mol
Exact Mass452.99
IUPAC Name3-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cc(Cl)cc(Br)c1O
InChIInChI=1S/C21H13BrClN3O2/c22-17-11-15(23)10-14(19(17)27)12-24-26-20(13-6-2-1-3-7-13)25-18-9-5-4-8-16(18)21(26)28/h1-12,27H
InChIKeyQICHYPPBMYLPRI-UHFFFAOYSA-N
XLogP5.07
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.71
LogP ≤ 55.07
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-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 137058327
3-[(3-bromo-5-chloro-2-prop-2-enoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126409619
3-[[3-bromo-2-[(2R)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126407956
4-[[2-bromo-4-chloro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126409294
3-[[3-bromo-5-chloro-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126410484
3-[[3-bromo-5-chloro-2-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126410858
3-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 136904665
[4-chloro-2-methoxy-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate
CID 126406959
[4-chloro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] 4-chlorobenzoate
CID 126412173
3-[(3-chloro-4-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 137058329
3-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 135613701
3-[[3-bromo-2-[(2S)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126309699

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-phenylquinazolin-4-one?
The IUPAC name of 3-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-phenylquinazolin-4-one (CID 137058322) is 3-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-phenylquinazolin-4-one.
What is the SMILES notation for 3-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-phenylquinazolin-4-one?
The canonical SMILES for 3-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-phenylquinazolin-4-one is O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cc(Cl)cc(Br)c1O.
What is the InChIKey of 3-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-phenylquinazolin-4-one?
The InChIKey is QICHYPPBMYLPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrClN3O2/c22-17-11-15(23)10-14(19(17)27)12-24-26-20(13-6-2-1-3-7-13)25-18-9-5-4-8-16(18)21(26)28/h1-12,27H.
What are the key properties of 3-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-phenylquinazolin-4-one?
3-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-phenylquinazolin-4-one has a molecular weight of 454.71 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-phenylquinazolin-4-one is sourced from PubChem (CID 137058322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).