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

C19H18N2O5 — CID 8872478

IUPAC[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)O[C@@H](C)c2nnc(-c3ccccc3)o2)c1
InChIInChI=1S/C19H18N2O5/c1-12(17-20-21-18(26-17)13-7-5-4-6-8-13)25-19(22)14-9-15(23-2)11-16(10-14)24-3/h4-12H,1-3H3/t12-/m0/s1
InChIKeyMCZUJAVSDFHEEJ-LBPRGKRZSA-N
MW354.36 g/mol
LogP3.67
Rot. Bonds6

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

[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,5-dimethoxybenzoate (PubChem CID 8872478) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,5-dimethoxybenzoate.

Molecular Properties

Compound Name[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,5-dimethoxybenzoate
PubChem CID8872478
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)O[C@@H](C)c2nnc(-c3ccccc3)o2)c1
InChIInChI=1S/C19H18N2O5/c1-12(17-20-21-18(26-17)13-7-5-4-6-8-13)25-19(22)14-9-15(23-2)11-16(10-14)24-3/h4-12H,1-3H3/t12-/m0/s1
InChIKeyMCZUJAVSDFHEEJ-LBPRGKRZSA-N
XLogP3.67
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-methoxybenzoate
CID 18196876
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,4,5-trimethoxybenzoate
CID 8870596
[(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-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] 4-ethoxy-3-methoxybenzoate
CID 7630583
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 4-(methoxymethyl)benzoate
CID 7627264
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-bromobenzoate
CID 9017371
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-fluorobenzoate
CID 9198579
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3-(dimethylamino)benzoate
CID 7593516
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3,4-dimethylbenzoate
CID 9290691
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5,6-dichloropyridine-3-carboxylate
CID 8873119

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,5-dimethoxybenzoate?
The IUPAC name of [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,5-dimethoxybenzoate (CID 8872478) is [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,5-dimethoxybenzoate.
What is the SMILES notation for [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,5-dimethoxybenzoate?
The canonical SMILES for [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,5-dimethoxybenzoate is COc1cc(OC)cc(C(=O)O[C@@H](C)c2nnc(-c3ccccc3)o2)c1.
What is the InChIKey of [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,5-dimethoxybenzoate?
The InChIKey is MCZUJAVSDFHEEJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-12(17-20-21-18(26-17)13-7-5-4-6-8-13)25-19(22)14-9-15(23-2)11-16(10-14)24-3/h4-12H,1-3H3/t12-/m0/s1.
What are the key properties of [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,5-dimethoxybenzoate?
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,5-dimethoxybenzoate has a molecular weight of 354.36 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,5-dimethoxybenzoate is sourced from PubChem (CID 8872478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).