[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-(9-oxoacridin-10-yl)acetate

C25H18FN3O5 — CID 46510880

IUPAC[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-(9-oxoacridin-10-yl)acetate
SMILESO=C(Cn1c2ccccc2c(=O)c2ccccc21)OCc1nc(COc2ccc(F)cc2)no1
InChIInChI=1S/C25H18FN3O5/c26-16-9-11-17(12-10-16)32-14-22-27-23(34-28-22)15-33-24(30)13-29-20-7-3-1-5-18(20)25(31)19-6-2-4-8-21(19)29/h1-12H,13-15H2
InChIKeyAECUYOJKFLUMCT-UHFFFAOYSA-N
MW459.43 g/mol
LogP4.00
Rot. Bonds7

About [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-(9-oxoacridin-10-yl)acetate

[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-(9-oxoacridin-10-yl)acetate (PubChem CID 46510880) has the molecular formula C25H18FN3O5 and a molecular weight of 459.43 g/mol. Its IUPAC name is [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-(9-oxoacridin-10-yl)acetate.

Molecular Properties

Compound Name[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-(9-oxoacridin-10-yl)acetate
PubChem CID46510880
Molecular FormulaC25H18FN3O5
Molecular Weight459.43 g/mol
Exact Mass459.12
IUPAC Name[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-(9-oxoacridin-10-yl)acetate
SMILESO=C(Cn1c2ccccc2c(=O)c2ccccc21)OCc1nc(COc2ccc(F)cc2)no1
InChIInChI=1S/C25H18FN3O5/c26-16-9-11-17(12-10-16)32-14-22-27-23(34-28-22)15-33-24(30)13-29-20-7-3-1-5-18(20)25(31)19-6-2-4-8-21(19)29/h1-12H,13-15H2
InChIKeyAECUYOJKFLUMCT-UHFFFAOYSA-N
XLogP4.00
TPSA96.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-methyl-2-phenylpropanoate
CID 46544043
(4-fluorophenyl) 2-(9-oxoacridin-10-yl)acetate
CID 16605438
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 46643128
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-ethoxybenzoate
CID 35481608
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
CID 46544854
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-bromobenzoate
CID 35460181
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 35512107
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 46510952
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2,4-dihydroxybenzoate
CID 35530869
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 31047387
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2,3,4-trimethoxybenzoate
CID 35481779
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(9-oxoacridin-10-yl)acetate
CID 16587380

Frequently Asked Questions

What is the IUPAC name of [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-(9-oxoacridin-10-yl)acetate?
The IUPAC name of [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-(9-oxoacridin-10-yl)acetate (CID 46510880) is [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-(9-oxoacridin-10-yl)acetate.
What is the SMILES notation for [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-(9-oxoacridin-10-yl)acetate?
The canonical SMILES for [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-(9-oxoacridin-10-yl)acetate is O=C(Cn1c2ccccc2c(=O)c2ccccc21)OCc1nc(COc2ccc(F)cc2)no1.
What is the InChIKey of [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-(9-oxoacridin-10-yl)acetate?
The InChIKey is AECUYOJKFLUMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN3O5/c26-16-9-11-17(12-10-16)32-14-22-27-23(34-28-22)15-33-24(30)13-29-20-7-3-1-5-18(20)25(31)19-6-2-4-8-21(19)29/h1-12H,13-15H2.
What are the key properties of [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-(9-oxoacridin-10-yl)acetate?
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-(9-oxoacridin-10-yl)acetate has a molecular weight of 459.43 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-(9-oxoacridin-10-yl)acetate is sourced from PubChem (CID 46510880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).