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

C25H16F3N3O3 — CID 126297622

IUPAC2-(4-methoxy-1-benzofuran-2-yl)-3-[[3-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one
SMILESCOc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cccc(C(F)(F)F)c3)cc12
InChIInChI=1S/C25H16F3N3O3/c1-33-20-10-5-11-21-18(20)13-22(34-21)23-30-19-9-3-2-8-17(19)24(32)31(23)29-14-15-6-4-7-16(12-15)25(26,27)28/h2-14H,1H3
InChIKeyXPXFGGRDELTTJS-UHFFFAOYSA-N
MW463.42 g/mol
LogP5.72
Rot. Bonds4

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

2-(4-methoxy-1-benzofuran-2-yl)-3-[[3-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126297622) has the molecular formula C25H16F3N3O3 and a molecular weight of 463.42 g/mol. Its IUPAC name is 2-(4-methoxy-1-benzofuran-2-yl)-3-[[3-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name2-(4-methoxy-1-benzofuran-2-yl)-3-[[3-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one
PubChem CID126297622
Molecular FormulaC25H16F3N3O3
Molecular Weight463.42 g/mol
Exact Mass463.11
IUPAC Name2-(4-methoxy-1-benzofuran-2-yl)-3-[[3-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one
SMILESCOc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cccc(C(F)(F)F)c3)cc12
InChIInChI=1S/C25H16F3N3O3/c1-33-20-10-5-11-21-18(20)13-22(34-21)23-30-19-9-3-2-8-17(19)24(32)31(23)29-14-15-6-4-7-16(12-15)25(26,27)28/h2-14H,1H3
InChIKeyXPXFGGRDELTTJS-UHFFFAOYSA-N
XLogP5.72
TPSA69.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.42
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[(3,4-dichlorophenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126290274
3-[(3-bromo-4-hydroxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 137125743
2-(4-methoxy-1-benzofuran-2-yl)-3-[(2,4,6-trimethylphenyl)methylideneamino]quinazolin-4-one
CID 126290890
2-(5-bromo-1-benzofuran-2-yl)-3-[[3-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one
CID 126309783
methyl (2R)-2-[3-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate
CID 126304578
3-[[3-chloro-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126297696
3-[[4-[(2-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126288685
3-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126290327
3-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 137068181
3-[[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126300842
3-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126303098
2-(4-methoxy-1-benzofuran-2-yl)-3-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one
CID 126291792

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-1-benzofuran-2-yl)-3-[[3-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one?
The IUPAC name of 2-(4-methoxy-1-benzofuran-2-yl)-3-[[3-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one (CID 126297622) is 2-(4-methoxy-1-benzofuran-2-yl)-3-[[3-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 2-(4-methoxy-1-benzofuran-2-yl)-3-[[3-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 2-(4-methoxy-1-benzofuran-2-yl)-3-[[3-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one is COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cccc(C(F)(F)F)c3)cc12.
What is the InChIKey of 2-(4-methoxy-1-benzofuran-2-yl)-3-[[3-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one?
The InChIKey is XPXFGGRDELTTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F3N3O3/c1-33-20-10-5-11-21-18(20)13-22(34-21)23-30-19-9-3-2-8-17(19)24(32)31(23)29-14-15-6-4-7-16(12-15)25(26,27)28/h2-14H,1H3.
What are the key properties of 2-(4-methoxy-1-benzofuran-2-yl)-3-[[3-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one?
2-(4-methoxy-1-benzofuran-2-yl)-3-[[3-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 463.42 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-1-benzofuran-2-yl)-3-[[3-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126297622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).