3-[[3-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

C29H19F4N3O2 — CID 126304946

IUPAC3-[[3-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1cccc(OCc2cccc(F)c2)c1
InChIInChI=1S/C29H19F4N3O2/c30-23-10-3-7-20(14-23)18-38-24-11-4-6-19(15-24)17-34-36-27(21-8-5-9-22(16-21)29(31,32)33)35-26-13-2-1-12-25(26)28(36)37/h1-17H,18H2
InChIKeyXSOFUFLYAPUVNV-UHFFFAOYSA-N
MW517.48 g/mol
LogP6.68
Rot. Bonds6

About 3-[[3-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

3-[[3-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 126304946) has the molecular formula C29H19F4N3O2 and a molecular weight of 517.48 g/mol. Its IUPAC name is 3-[[3-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[[3-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
PubChem CID126304946
Molecular FormulaC29H19F4N3O2
Molecular Weight517.48 g/mol
Exact Mass517.14
IUPAC Name3-[[3-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1cccc(OCc2cccc(F)c2)c1
InChIInChI=1S/C29H19F4N3O2/c30-23-10-3-7-20(14-23)18-38-24-11-4-6-19(15-24)17-34-36-27(21-8-5-9-22(16-21)29(31,32)33)35-26-13-2-1-12-25(26)28(36)37/h1-17H,18H2
InChIKeyXSOFUFLYAPUVNV-UHFFFAOYSA-N
XLogP6.68
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.48
LogP ≤ 56.68
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

3-[[4-[(3-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126312725
3-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126293668
3-[(3-hydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126288477
3-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126292455
3-[(3,5-diiodo-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126288321
3-[[3-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126282482
2-(1-benzofuran-2-yl)-3-[[3-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126308764
3-[[5-chloro-2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126314061
N-(2-methylphenyl)-2-[3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetamide
CID 126300455
3-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126301160
3-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126314574
3-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126410546

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The IUPAC name of 3-[[3-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 126304946) is 3-[[3-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.
What is the SMILES notation for 3-[[3-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The canonical SMILES for 3-[[3-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1cccc(OCc2cccc(F)c2)c1.
What is the InChIKey of 3-[[3-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The InChIKey is XSOFUFLYAPUVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F4N3O2/c30-23-10-3-7-20(14-23)18-38-24-11-4-6-19(15-24)17-34-36-27(21-8-5-9-22(16-21)29(31,32)33)35-26-13-2-1-12-25(26)28(36)37/h1-17H,18H2.
What are the key properties of 3-[[3-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
3-[[3-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 517.48 g/mol, XLogP of 6.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 126304946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).