3-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

C22H12BrF3N4O4 — CID 137125742

IUPAC3-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1cc(Br)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C22H12BrF3N4O4/c23-16-8-12(9-18(19(16)31)30(33)34)11-27-29-20(13-4-3-5-14(10-13)22(24,25)26)28-17-7-2-1-6-15(17)21(29)32/h1-11,31H
InChIKeyJAPJQKUABZVYDZ-UHFFFAOYSA-N
MW533.26 g/mol
LogP5.34
Rot. Bonds4

About 3-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

3-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 137125742) has the molecular formula C22H12BrF3N4O4 and a molecular weight of 533.26 g/mol. Its IUPAC name is 3-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
PubChem CID137125742
Molecular FormulaC22H12BrF3N4O4
Molecular Weight533.26 g/mol
Exact Mass532.00
IUPAC Name3-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1cc(Br)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C22H12BrF3N4O4/c23-16-8-12(9-18(19(16)31)30(33)34)11-27-29-20(13-4-3-5-14(10-13)22(24,25)26)28-17-7-2-1-6-15(17)21(29)32/h1-11,31H
InChIKeyJAPJQKUABZVYDZ-UHFFFAOYSA-N
XLogP5.34
TPSA110.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.26
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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

4-[[2-bromo-6-nitro-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
CID 126301571
3-[(5-hydroxy-2-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126303816
3-[[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126303679
3-[(3-chloro-5-nitro-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126307332
3-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126305847
3-[(3-chloro-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126292764
2-[2-chloro-6-nitro-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetonitrile
CID 126299491
3-[(3-hydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126288477
3-[(5-bromo-2-methoxy-3-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126283295
3-[[4-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126285890
3-[[3-chloro-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126299812
3-[[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126282958

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The IUPAC name of 3-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 137125742) is 3-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.
What is the SMILES notation for 3-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The canonical SMILES for 3-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1cc(Br)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The InChIKey is JAPJQKUABZVYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12BrF3N4O4/c23-16-8-12(9-18(19(16)31)30(33)34)11-27-29-20(13-4-3-5-14(10-13)22(24,25)26)28-17-7-2-1-6-15(17)21(29)32/h1-11,31H.
What are the key properties of 3-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
3-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 533.26 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 137125742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).