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

C20H20N2O6 — CID 8870596

IUPAC[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)O[C@@H](C)c2nnc(-c3ccccc3)o2)cc(OC)c1OC
InChIInChI=1S/C20H20N2O6/c1-12(18-21-22-19(28-18)13-8-6-5-7-9-13)27-20(23)14-10-15(24-2)17(26-4)16(11-14)25-3/h5-12H,1-4H3/t12-/m0/s1
InChIKeyPEPNMCLZCKJBNV-LBPRGKRZSA-N
MW384.39 g/mol
LogP3.68
Rot. Bonds7

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

[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,4,5-trimethoxybenzoate (PubChem CID 8870596) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,4,5-trimethoxybenzoate
PubChem CID8870596
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Name[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)O[C@@H](C)c2nnc(-c3ccccc3)o2)cc(OC)c1OC
InChIInChI=1S/C20H20N2O6/c1-12(18-21-22-19(28-18)13-8-6-5-7-9-13)27-20(23)14-10-15(24-2)17(26-4)16(11-14)25-3/h5-12H,1-4H3/t12-/m0/s1
InChIKeyPEPNMCLZCKJBNV-LBPRGKRZSA-N
XLogP3.68
TPSA92.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,5-dimethoxybenzoate
CID 8872478
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 4-ethoxy-3-methoxybenzoate
CID 7630583
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2,6-dimethoxybenzoate
CID 7604439
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2,4,5-trimethoxybenzoate
CID 7604513
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-methoxybenzoate
CID 18196876
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
CID 43031874
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5,6-dichloropyridine-3-carboxylate
CID 8873119
1-O-methyl 3-O-[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5-nitrobenzene-1,3-dicarboxylate
CID 7604536
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] pyridine-2-carboxylate
CID 8860436
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 4-(methoxymethyl)benzoate
CID 7627264
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-bromo-5-methoxy-4-propoxybenzoate
CID 46824605
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3-(dimethylamino)benzoate
CID 7593516

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,4,5-trimethoxybenzoate (CID 8870596) is [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)O[C@@H](C)c2nnc(-c3ccccc3)o2)cc(OC)c1OC.
What is the InChIKey of [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,4,5-trimethoxybenzoate?
The InChIKey is PEPNMCLZCKJBNV-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H20N2O6/c1-12(18-21-22-19(28-18)13-8-6-5-7-9-13)27-20(23)14-10-15(24-2)17(26-4)16(11-14)25-3/h5-12H,1-4H3/t12-/m0/s1.
What are the key properties of [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,4,5-trimethoxybenzoate?
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,4,5-trimethoxybenzoate has a molecular weight of 384.39 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 8870596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).