[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-bromobenzoate

C17H12BrFN2O4 — CID 35460181

IUPAC[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-bromobenzoate
SMILESO=C(OCc1nc(COc2ccc(F)cc2)no1)c1ccc(Br)cc1
InChIInChI=1S/C17H12BrFN2O4/c18-12-3-1-11(2-4-12)17(22)24-10-16-20-15(21-25-16)9-23-14-7-5-13(19)6-8-14/h1-8H,9-10H2
InChIKeyFOMLYONFMCGQKU-UHFFFAOYSA-N
MW407.20 g/mol
LogP3.91
Rot. Bonds6

About [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-bromobenzoate

[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-bromobenzoate (PubChem CID 35460181) has the molecular formula C17H12BrFN2O4 and a molecular weight of 407.20 g/mol. Its IUPAC name is [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-bromobenzoate.

Molecular Properties

Compound Name[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-bromobenzoate
PubChem CID35460181
Molecular FormulaC17H12BrFN2O4
Molecular Weight407.20 g/mol
Exact Mass406.00
IUPAC Name[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-bromobenzoate
SMILESO=C(OCc1nc(COc2ccc(F)cc2)no1)c1ccc(Br)cc1
InChIInChI=1S/C17H12BrFN2O4/c18-12-3-1-11(2-4-12)17(22)24-10-16-20-15(21-25-16)9-23-14-7-5-13(19)6-8-14/h1-8H,9-10H2
InChIKeyFOMLYONFMCGQKU-UHFFFAOYSA-N
XLogP3.91
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.20
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-(thiophene-2-carbonylamino)benzoate
CID 31057212
[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 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 35367713
[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 2-amino-4-chlorobenzoate
CID 46544136
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2,3,4-trimethoxybenzoate
CID 35481779
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate
CID 8678876
methyl 4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methoxy]benzoate
CID 38901917
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 31047387
4-O-ethyl 2-O-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 31046973
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-methyl-2-phenylpropanoate
CID 46544043
4-fluoro-N-[2-[5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N-methylbenzamide
CID 50765729

Frequently Asked Questions

What is the IUPAC name of [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-bromobenzoate?
The IUPAC name of [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-bromobenzoate (CID 35460181) is [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-bromobenzoate.
What is the SMILES notation for [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-bromobenzoate?
The canonical SMILES for [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-bromobenzoate is O=C(OCc1nc(COc2ccc(F)cc2)no1)c1ccc(Br)cc1.
What is the InChIKey of [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-bromobenzoate?
The InChIKey is FOMLYONFMCGQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrFN2O4/c18-12-3-1-11(2-4-12)17(22)24-10-16-20-15(21-25-16)9-23-14-7-5-13(19)6-8-14/h1-8H,9-10H2.
What are the key properties of [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-bromobenzoate?
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-bromobenzoate has a molecular weight of 407.20 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-bromobenzoate is sourced from PubChem (CID 35460181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).