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

C19H17FN2O4 — CID 8837639

IUPAC[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@@H](C)c2nnc(-c3ccc(C)cc3)o2)c(F)c1
InChIInChI=1S/C19H17FN2O4/c1-11-4-6-13(7-5-11)18-22-21-17(26-18)12(2)25-19(23)15-9-8-14(24-3)10-16(15)20/h4-10,12H,1-3H3/t12-/m0/s1
InChIKeyALFANYQOKFUPJG-LBPRGKRZSA-N
MW356.35 g/mol
LogP4.11
Rot. Bonds5

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

[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-fluoro-4-methoxybenzoate (PubChem CID 8837639) has the molecular formula C19H17FN2O4 and a molecular weight of 356.35 g/mol. Its IUPAC name is [(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-fluoro-4-methoxybenzoate.

Molecular Properties

Compound Name[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-fluoro-4-methoxybenzoate
PubChem CID8837639
Molecular FormulaC19H17FN2O4
Molecular Weight356.35 g/mol
Exact Mass356.12
IUPAC Name[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@@H](C)c2nnc(-c3ccc(C)cc3)o2)c(F)c1
InChIInChI=1S/C19H17FN2O4/c1-11-4-6-13(7-5-11)18-22-21-17(26-18)12(2)25-19(23)15-9-8-14(24-3)10-16(15)20/h4-10,12H,1-3H3/t12-/m0/s1
InChIKeyALFANYQOKFUPJG-LBPRGKRZSA-N
XLogP4.11
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-fluoro-4-methoxybenzoate
CID 55393598
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloro-4-fluorobenzoate
CID 9342995
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-hydroxy-4-methylbenzoate
CID 8548817
[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8644714
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8644708
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-methylbenzoate
CID 9202539
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,5-dimethoxybenzoate
CID 7716215
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-fluorobenzoate
CID 9198579
1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-methylfuran-2-carboxylate
CID 18283702
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3,4-dimethylbenzoate
CID 9290691
[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] naphthalene-1-carboxylate
CID 9290248
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-hydroxy-3-methoxybenzoate
CID 46824784

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-fluoro-4-methoxybenzoate?
The IUPAC name of [(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-fluoro-4-methoxybenzoate (CID 8837639) is [(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-fluoro-4-methoxybenzoate.
What is the SMILES notation for [(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-fluoro-4-methoxybenzoate?
The canonical SMILES for [(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-fluoro-4-methoxybenzoate is COc1ccc(C(=O)O[C@@H](C)c2nnc(-c3ccc(C)cc3)o2)c(F)c1.
What is the InChIKey of [(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-fluoro-4-methoxybenzoate?
The InChIKey is ALFANYQOKFUPJG-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H17FN2O4/c1-11-4-6-13(7-5-11)18-22-21-17(26-18)12(2)25-19(23)15-9-8-14(24-3)10-16(15)20/h4-10,12H,1-3H3/t12-/m0/s1.
What are the key properties of [(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-fluoro-4-methoxybenzoate?
[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-fluoro-4-methoxybenzoate has a molecular weight of 356.35 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-fluoro-4-methoxybenzoate is sourced from PubChem (CID 8837639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).