3-[[5-bromo-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

C27H23BrF3N3O2 — CID 126282458

IUPAC3-[[5-bromo-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESCC(C)(C)COc1ccc(Br)cc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O
InChIInChI=1S/C27H23BrF3N3O2/c1-26(2,3)16-36-23-12-11-20(28)14-18(23)15-32-34-24(17-7-6-8-19(13-17)27(29,30)31)33-22-10-5-4-9-21(22)25(34)35/h4-15H,16H2,1-3H3
InChIKeyPITDQHSPAQMRNV-UHFFFAOYSA-N
MW558.40 g/mol
LogP7.15
Rot. Bonds5

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

3-[[5-bromo-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 126282458) has the molecular formula C27H23BrF3N3O2 and a molecular weight of 558.40 g/mol. Its IUPAC name is 3-[[5-bromo-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[[5-bromo-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
PubChem CID126282458
Molecular FormulaC27H23BrF3N3O2
Molecular Weight558.40 g/mol
Exact Mass557.09
IUPAC Name3-[[5-bromo-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESCC(C)(C)COc1ccc(Br)cc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O
InChIInChI=1S/C27H23BrF3N3O2/c1-26(2,3)16-36-23-12-11-20(28)14-18(23)15-32-34-24(17-7-6-8-19(13-17)27(29,30)31)33-22-10-5-4-9-21(22)25(34)35/h4-15H,16H2,1-3H3
InChIKeyPITDQHSPAQMRNV-UHFFFAOYSA-N
XLogP7.15
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.40
LogP ≤ 57.15
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

2-[4-bromo-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetic acid
CID 126300085
propan-2-yl 2-[4-bromo-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate
CID 126290603
3-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126307631
2-[4-bromo-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 126291218
3-[[2-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126287908
3-[(5-bromo-2-ethoxy-3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126299546
3-[(5-bromo-3-methoxy-2-prop-2-enoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126284427
3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126313141
3-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126410693
ethyl 2-[4-bromo-2-methoxy-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate
CID 126299209
3-[[2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126308153
2-[4-chloro-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetonitrile
CID 126298514

Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The IUPAC name of 3-[[5-bromo-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 126282458) is 3-[[5-bromo-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.
What is the SMILES notation for 3-[[5-bromo-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The canonical SMILES for 3-[[5-bromo-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is CC(C)(C)COc1ccc(Br)cc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O.
What is the InChIKey of 3-[[5-bromo-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The InChIKey is PITDQHSPAQMRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrF3N3O2/c1-26(2,3)16-36-23-12-11-20(28)14-18(23)15-32-34-24(17-7-6-8-19(13-17)27(29,30)31)33-22-10-5-4-9-21(22)25(34)35/h4-15H,16H2,1-3H3.
What are the key properties of 3-[[5-bromo-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
3-[[5-bromo-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 558.40 g/mol, XLogP of 7.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 126282458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).