3-[[3-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one

C28H19Br2N3O2 — CID 126409506

IUPAC3-[[3-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cccc(OCc2ccc(Br)cc2Br)c1
InChIInChI=1S/C28H19Br2N3O2/c29-22-14-13-21(25(30)16-22)18-35-23-10-6-7-19(15-23)17-31-33-27(20-8-2-1-3-9-20)32-26-12-5-4-11-24(26)28(33)34/h1-17H,18H2
InChIKeySKYRNVOOTHZJHW-UHFFFAOYSA-N
MW589.29 g/mol
LogP7.05
Rot. Bonds6

About 3-[[3-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one

3-[[3-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one (PubChem CID 126409506) has the molecular formula C28H19Br2N3O2 and a molecular weight of 589.29 g/mol. Its IUPAC name is 3-[[3-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name3-[[3-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
PubChem CID126409506
Molecular FormulaC28H19Br2N3O2
Molecular Weight589.29 g/mol
Exact Mass586.98
IUPAC Name3-[[3-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cccc(OCc2ccc(Br)cc2Br)c1
InChIInChI=1S/C28H19Br2N3O2/c29-22-14-13-21(25(30)16-22)18-35-23-10-6-7-19(15-23)17-31-33-27(20-8-2-1-3-9-20)32-26-12-5-4-11-24(26)28(33)34/h1-17H,18H2
InChIKeySKYRNVOOTHZJHW-UHFFFAOYSA-N
XLogP7.05
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.29
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[(2,4-dibromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126407145
3-[[3-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126298180
3-[[3-bromo-5-chloro-2-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126410858
3-[[4-[(2,4-dibromophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126406598
2-(5-bromo-1-benzofuran-2-yl)-3-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126295068
3-[[2-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126287908
3-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126293668
2-(3-methoxyphenyl)-3-[(3-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 1049564
3-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126293624
3-[(3-bromo-4-ethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126409174
3-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126410693
3-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126406084

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one?
The IUPAC name of 3-[[3-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one (CID 126409506) is 3-[[3-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one.
What is the SMILES notation for 3-[[3-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one?
The canonical SMILES for 3-[[3-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one is O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cccc(OCc2ccc(Br)cc2Br)c1.
What is the InChIKey of 3-[[3-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one?
The InChIKey is SKYRNVOOTHZJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19Br2N3O2/c29-22-14-13-21(25(30)16-22)18-35-23-10-6-7-19(15-23)17-31-33-27(20-8-2-1-3-9-20)32-26-12-5-4-11-24(26)28(33)34/h1-17H,18H2.
What are the key properties of 3-[[3-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one?
3-[[3-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one has a molecular weight of 589.29 g/mol, XLogP of 7.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one is sourced from PubChem (CID 126409506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).