[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(propan-2-yloxymethyl)benzoate

C22H24N2O5 — CID 8644461

IUPAC[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(propan-2-yloxymethyl)benzoate
SMILESCOc1ccc(-c2nnc([C@H](C)OC(=O)c3ccc(COC(C)C)cc3)o2)cc1
InChIInChI=1S/C22H24N2O5/c1-14(2)27-13-16-5-7-18(8-6-16)22(25)28-15(3)20-23-24-21(29-20)17-9-11-19(26-4)12-10-17/h5-12,14-15H,13H2,1-4H3/t15-/m0/s1
InChIKeyMIYXSFYHSJXUAK-HNNXBMFYSA-N
MW396.44 g/mol
LogP4.59
Rot. Bonds8

About [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(propan-2-yloxymethyl)benzoate

[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(propan-2-yloxymethyl)benzoate (PubChem CID 8644461) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(propan-2-yloxymethyl)benzoate.

Molecular Properties

Compound Name[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(propan-2-yloxymethyl)benzoate
PubChem CID8644461
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(propan-2-yloxymethyl)benzoate
SMILESCOc1ccc(-c2nnc([C@H](C)OC(=O)c3ccc(COC(C)C)cc3)o2)cc1
InChIInChI=1S/C22H24N2O5/c1-14(2)27-13-16-5-7-18(8-6-16)22(25)28-15(3)20-23-24-21(29-20)17-9-11-19(26-4)12-10-17/h5-12,14-15H,13H2,1-4H3/t15-/m0/s1
InChIKeyMIYXSFYHSJXUAK-HNNXBMFYSA-N
XLogP4.59
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(hydroxymethyl)benzoate
CID 8845492
1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-methylsulfanylbenzoate
CID 18202659
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(diethylamino)benzoate
CID 9203278
[(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] 3,4-dimethylbenzoate
CID 9290691
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8808670
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-(hydroxymethyl)benzoate
CID 47009407
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-fluorobenzoate
CID 9198579
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-bromobenzoate
CID 9017371
[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 8581434
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-bromopyridine-3-carboxylate
CID 9202698
[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] naphthalene-1-carboxylate
CID 9290248

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(propan-2-yloxymethyl)benzoate?
The IUPAC name of [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(propan-2-yloxymethyl)benzoate (CID 8644461) is [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(propan-2-yloxymethyl)benzoate.
What is the SMILES notation for [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(propan-2-yloxymethyl)benzoate?
The canonical SMILES for [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(propan-2-yloxymethyl)benzoate is COc1ccc(-c2nnc([C@H](C)OC(=O)c3ccc(COC(C)C)cc3)o2)cc1.
What is the InChIKey of [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(propan-2-yloxymethyl)benzoate?
The InChIKey is MIYXSFYHSJXUAK-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-14(2)27-13-16-5-7-18(8-6-16)22(25)28-15(3)20-23-24-21(29-20)17-9-11-19(26-4)12-10-17/h5-12,14-15H,13H2,1-4H3/t15-/m0/s1.
What are the key properties of [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(propan-2-yloxymethyl)benzoate?
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(propan-2-yloxymethyl)benzoate has a molecular weight of 396.44 g/mol, XLogP of 4.59, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(propan-2-yloxymethyl)benzoate is sourced from PubChem (CID 8644461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).