3-[(5-bromo-3-nitro-2-phenylmethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one

C28H19BrN4O4 — CID 126411885

IUPAC3-[(5-bromo-3-nitro-2-phenylmethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCc1ccccc1
InChIInChI=1S/C28H19BrN4O4/c29-22-15-21(26(25(16-22)33(35)36)37-18-19-9-3-1-4-10-19)17-30-32-27(20-11-5-2-6-12-20)31-24-14-8-7-13-23(24)28(32)34/h1-17H,18H2
InChIKeyUFYVXFSOGQVWTB-UHFFFAOYSA-N
MW555.39 g/mol
LogP6.20
Rot. Bonds7

About 3-[(5-bromo-3-nitro-2-phenylmethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one

3-[(5-bromo-3-nitro-2-phenylmethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one (PubChem CID 126411885) has the molecular formula C28H19BrN4O4 and a molecular weight of 555.39 g/mol. Its IUPAC name is 3-[(5-bromo-3-nitro-2-phenylmethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name3-[(5-bromo-3-nitro-2-phenylmethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
PubChem CID126411885
Molecular FormulaC28H19BrN4O4
Molecular Weight555.39 g/mol
Exact Mass554.06
IUPAC Name3-[(5-bromo-3-nitro-2-phenylmethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCc1ccccc1
InChIInChI=1S/C28H19BrN4O4/c29-22-15-21(26(25(16-22)33(35)36)37-18-19-9-3-1-4-10-19)17-30-32-27(20-11-5-2-6-12-20)31-24-14-8-7-13-23(24)28(32)34/h1-17H,18H2
InChIKeyUFYVXFSOGQVWTB-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

2-[[4-bromo-2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile
CID 126411240
3-[[5-bromo-2-[(4-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126287918
3-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126293459
2-(5-bromo-1-benzofuran-2-yl)-3-[[5-bromo-2-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126312698
3-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126406960
3-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126410693
3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126409969
3-[[5-bromo-2-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126314528
3-[(5-bromo-2-methoxy-3-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126283295
3-[[5-bromo-3-nitro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
CID 126309804
3-[[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126406178
3-[[5-bromo-2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126406968

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-3-nitro-2-phenylmethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one?
The IUPAC name of 3-[(5-bromo-3-nitro-2-phenylmethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one (CID 126411885) is 3-[(5-bromo-3-nitro-2-phenylmethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one.
What is the SMILES notation for 3-[(5-bromo-3-nitro-2-phenylmethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one?
The canonical SMILES for 3-[(5-bromo-3-nitro-2-phenylmethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one is O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCc1ccccc1.
What is the InChIKey of 3-[(5-bromo-3-nitro-2-phenylmethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one?
The InChIKey is UFYVXFSOGQVWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19BrN4O4/c29-22-15-21(26(25(16-22)33(35)36)37-18-19-9-3-1-4-10-19)17-30-32-27(20-11-5-2-6-12-20)31-24-14-8-7-13-23(24)28(32)34/h1-17H,18H2.
What are the key properties of 3-[(5-bromo-3-nitro-2-phenylmethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one?
3-[(5-bromo-3-nitro-2-phenylmethoxyphenyl)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-3-nitro-2-phenylmethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one is sourced from PubChem (CID 126411885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).