3-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one

C28H19BrN4O4 — CID 126406960

IUPAC3-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cc(Br)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H19BrN4O4/c29-22-12-15-26(37-18-19-10-13-23(14-11-19)33(35)36)21(16-22)17-30-32-27(20-6-2-1-3-7-20)31-25-9-5-4-8-24(25)28(32)34/h1-17H,18H2
InChIKeyIGEZWHWIOCMRJA-UHFFFAOYSA-N
MW555.39 g/mol
LogP6.20
Rot. Bonds7

About 3-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one

3-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one (PubChem CID 126406960) has the molecular formula C28H19BrN4O4 and a molecular weight of 555.39 g/mol. Its IUPAC name is 3-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name3-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
PubChem CID126406960
Molecular FormulaC28H19BrN4O4
Molecular Weight555.39 g/mol
Exact Mass554.06
IUPAC Name3-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cc(Br)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H19BrN4O4/c29-22-12-15-26(37-18-19-10-13-23(14-11-19)33(35)36)21(16-22)17-30-32-27(20-6-2-1-3-7-20)31-25-9-5-4-8-24(25)28(32)34/h1-17H,18H2
InChIKeyIGEZWHWIOCMRJA-UHFFFAOYSA-N
XLogP6.20
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.39
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126408324
3-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126410693
3-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126405994
2-(5-bromo-1-benzofuran-2-yl)-3-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126282885
3-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126410222
3-[[2-[(3-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126407396
4-[(Z)-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 126059831
3-[[2-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126412889
3-[(5-bromo-3-nitro-2-phenylmethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126411885
2-(5-bromo-1-benzofuran-2-yl)-3-[[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126300262
3-[[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126409216
3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-(5-bromo-1-benzofuran-2-yl)quinazolin-4-one
CID 126314565

Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one?
The IUPAC name of 3-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one (CID 126406960) is 3-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one.
What is the SMILES notation for 3-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one?
The canonical SMILES for 3-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one is O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cc(Br)ccc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one?
The InChIKey is IGEZWHWIOCMRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19BrN4O4/c29-22-12-15-26(37-18-19-10-13-23(14-11-19)33(35)36)21(16-22)17-30-32-27(20-6-2-1-3-7-20)31-25-9-5-4-8-24(25)28(32)34/h1-17H,18H2.
What are the key properties of 3-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one?
3-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one has a molecular weight of 555.39 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one is sourced from PubChem (CID 126406960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).