[(1S)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 3-bromo-4-methoxybenzoate

C18H15BrN2O4 — CID 9380473

IUPAC[(1S)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 3-bromo-4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@@H](C)c2nc(-c3ccccc3)no2)cc1Br
InChIInChI=1S/C18H15BrN2O4/c1-11(17-20-16(21-25-17)12-6-4-3-5-7-12)24-18(22)13-8-9-15(23-2)14(19)10-13/h3-11H,1-2H3/t11-/m0/s1
InChIKeyKEARJGUQZSYPEC-NSHDSACASA-N
MW403.23 g/mol
LogP4.43
Rot. Bonds5

About [(1S)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 3-bromo-4-methoxybenzoate

[(1S)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 3-bromo-4-methoxybenzoate (PubChem CID 9380473) has the molecular formula C18H15BrN2O4 and a molecular weight of 403.23 g/mol. Its IUPAC name is [(1S)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 3-bromo-4-methoxybenzoate.

Molecular Properties

Compound Name[(1S)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 3-bromo-4-methoxybenzoate
PubChem CID9380473
Molecular FormulaC18H15BrN2O4
Molecular Weight403.23 g/mol
Exact Mass402.02
IUPAC Name[(1S)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 3-bromo-4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@@H](C)c2nc(-c3ccccc3)no2)cc1Br
InChIInChI=1S/C18H15BrN2O4/c1-11(17-20-16(21-25-17)12-6-4-3-5-7-12)24-18(22)13-8-9-15(23-2)14(19)10-13/h3-11H,1-2H3/t11-/m0/s1
InChIKeyKEARJGUQZSYPEC-NSHDSACASA-N
XLogP4.43
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.23
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 9475068
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 4-(difluoromethoxy)-3-methoxybenzoate
CID 55546414
[(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 2-bromo-5-fluorobenzoate
CID 9473807
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 4-methoxy-3-(methylsulfamoyl)benzoate
CID 55546344
[(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] thiophene-3-carboxylate
CID 9380865
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 55562667
[(1S)-1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl] 2,6-dimethoxybenzoate
CID 52562351
[(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 9478487
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 3-ethoxy-4-methoxybenzoate
CID 55537335
[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 3,4-dimethoxybenzoate
CID 31437668
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 3-(cyclopentylsulfamoyl)-4-methoxybenzoate
CID 55563330
[(1R)-1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl] acetate
CID 44605912

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 3-bromo-4-methoxybenzoate?
The IUPAC name of [(1S)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 3-bromo-4-methoxybenzoate (CID 9380473) is [(1S)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 3-bromo-4-methoxybenzoate.
What is the SMILES notation for [(1S)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 3-bromo-4-methoxybenzoate?
The canonical SMILES for [(1S)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 3-bromo-4-methoxybenzoate is COc1ccc(C(=O)O[C@@H](C)c2nc(-c3ccccc3)no2)cc1Br.
What is the InChIKey of [(1S)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 3-bromo-4-methoxybenzoate?
The InChIKey is KEARJGUQZSYPEC-NSHDSACASA-N. The full InChI is InChI=1S/C18H15BrN2O4/c1-11(17-20-16(21-25-17)12-6-4-3-5-7-12)24-18(22)13-8-9-15(23-2)14(19)10-13/h3-11H,1-2H3/t11-/m0/s1.
What are the key properties of [(1S)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 3-bromo-4-methoxybenzoate?
[(1S)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 3-bromo-4-methoxybenzoate has a molecular weight of 403.23 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 3-bromo-4-methoxybenzoate is sourced from PubChem (CID 9380473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).