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

C28H18Br2N4O4 — CID 126407536

IUPAC3-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cc(Br)c(OCc2cccc([N+](=O)[O-])c2)c(Br)c1
InChIInChI=1S/C28H18Br2N4O4/c29-23-14-19(15-24(30)26(23)38-17-18-7-6-10-21(13-18)34(36)37)16-31-33-27(20-8-2-1-3-9-20)32-25-12-5-4-11-22(25)28(33)35/h1-16H,17H2
InChIKeyKMQIBAFRXGFVGU-UHFFFAOYSA-N
MW634.28 g/mol
LogP6.96
Rot. Bonds7

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

3-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one (PubChem CID 126407536) has the molecular formula C28H18Br2N4O4 and a molecular weight of 634.28 g/mol. Its IUPAC name is 3-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name3-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
PubChem CID126407536
Molecular FormulaC28H18Br2N4O4
Molecular Weight634.28 g/mol
Exact Mass631.97
IUPAC Name3-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cc(Br)c(OCc2cccc([N+](=O)[O-])c2)c(Br)c1
InChIInChI=1S/C28H18Br2N4O4/c29-23-14-19(15-24(30)26(23)38-17-18-7-6-10-21(13-18)34(36)37)16-31-33-27(20-8-2-1-3-9-20)32-25-12-5-4-11-22(25)28(33)35/h1-16H,17H2
InChIKeyKMQIBAFRXGFVGU-UHFFFAOYSA-N
XLogP6.96
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.28
LogP ≤ 56.96
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-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126410222
3-[[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126409216
3-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-phenylquinazolin-4-one
CID 126406015
2-(1-benzofuran-2-yl)-3-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126295199
3-[[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126282958
3-[(3-bromo-4-ethoxy-5-nitrophenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126411801
3-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126293353
3-[[3-methoxy-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126405313
2-[[2,6-dibromo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile
CID 126407589
3-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126291240
2-[2-bromo-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetamide
CID 126409900
3-[[3,5-dimethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126282623

Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one?
The IUPAC name of 3-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one (CID 126407536) is 3-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one.
What is the SMILES notation for 3-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one?
The canonical SMILES for 3-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one is O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cc(Br)c(OCc2cccc([N+](=O)[O-])c2)c(Br)c1.
What is the InChIKey of 3-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one?
The InChIKey is KMQIBAFRXGFVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18Br2N4O4/c29-23-14-19(15-24(30)26(23)38-17-18-7-6-10-21(13-18)34(36)37)16-31-33-27(20-8-2-1-3-9-20)32-25-12-5-4-11-22(25)28(33)35/h1-16H,17H2.
What are the key properties of 3-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one?
3-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one has a molecular weight of 634.28 g/mol, XLogP of 6.96, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one is sourced from PubChem (CID 126407536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).