2-(5-chloro-1-benzofuran-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one

C24H13ClF3N3O2 — CID 126288260

IUPAC2-(5-chloro-1-benzofuran-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1ccccc1C(F)(F)F
InChIInChI=1S/C24H13ClF3N3O2/c25-16-9-10-20-15(11-16)12-21(33-20)22-30-19-8-4-2-6-17(19)23(32)31(22)29-13-14-5-1-3-7-18(14)24(26,27)28/h1-13H
InChIKeyNXEJXZPHHLXTLF-UHFFFAOYSA-N
MW467.83 g/mol
LogP6.36
Rot. Bonds3

About 2-(5-chloro-1-benzofuran-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one

2-(5-chloro-1-benzofuran-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126288260) has the molecular formula C24H13ClF3N3O2 and a molecular weight of 467.83 g/mol. Its IUPAC name is 2-(5-chloro-1-benzofuran-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name2-(5-chloro-1-benzofuran-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one
PubChem CID126288260
Molecular FormulaC24H13ClF3N3O2
Molecular Weight467.83 g/mol
Exact Mass467.06
IUPAC Name2-(5-chloro-1-benzofuran-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1ccccc1C(F)(F)F
InChIInChI=1S/C24H13ClF3N3O2/c25-16-9-10-20-15(11-16)12-21(33-20)22-30-19-8-4-2-6-17(19)23(32)31(22)29-13-14-5-1-3-7-18(14)24(26,27)28/h1-13H
InChIKeyNXEJXZPHHLXTLF-UHFFFAOYSA-N
XLogP6.36
TPSA60.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.83
LogP ≤ 56.36
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-(benzylideneamino)-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
CID 126310077
2-(5-chloro-1-benzofuran-2-yl)-3-[(2-phenylsulfanylphenyl)methylideneamino]quinazolin-4-one
CID 126292185
2-(5-chloro-1-benzofuran-2-yl)-3-[(2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126298598
2-(5-chloro-1-benzofuran-2-yl)-3-(thiophen-2-ylmethylideneamino)quinazolin-4-one
CID 126300139
2-(5-chloro-1-benzofuran-2-yl)-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]quinazolin-4-one
CID 126297539
3-[(4-bromothiophen-2-yl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
CID 126287660
2-(5-chloro-1-benzofuran-2-yl)-3-[(5-chloro-2,3-dimethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126294784
3-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
CID 126304666
2-(5-chloro-1-benzofuran-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)quinazolin-4-one
CID 126289730
2-(5-chloro-1-benzofuran-2-yl)-3-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126289451
2-(5-chloro-1-benzofuran-2-yl)-3-[(1-prop-2-enylindol-3-yl)methylideneamino]quinazolin-4-one
CID 126309273
2-(5-chloro-1-benzofuran-2-yl)-3-[(4-morpholin-4-ylphenyl)methylideneamino]quinazolin-4-one
CID 126299471

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one?
The IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one (CID 126288260) is 2-(5-chloro-1-benzofuran-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 2-(5-chloro-1-benzofuran-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 2-(5-chloro-1-benzofuran-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one is O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1ccccc1C(F)(F)F.
What is the InChIKey of 2-(5-chloro-1-benzofuran-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one?
The InChIKey is NXEJXZPHHLXTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13ClF3N3O2/c25-16-9-10-20-15(11-16)12-21(33-20)22-30-19-8-4-2-6-17(19)23(32)31(22)29-13-14-5-1-3-7-18(14)24(26,27)28/h1-13H.
What are the key properties of 2-(5-chloro-1-benzofuran-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one?
2-(5-chloro-1-benzofuran-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 467.83 g/mol, XLogP of 6.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1-benzofuran-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126288260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).