[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

C20H18N2O6 — CID 40753381

IUPAC[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCOc1ccc(-c2nnc([C@H](C)OC(=O)[C@H]3COc4ccccc4O3)o2)cc1
InChIInChI=1S/C20H18N2O6/c1-12(18-21-22-19(28-18)13-7-9-14(24-2)10-8-13)26-20(23)17-11-25-15-5-3-4-6-16(15)27-17/h3-10,12,17H,11H2,1-2H3/t12-,17+/m0/s1
InChIKeyVMVIWFMVYCGQOE-YVEFUNNKSA-N
MW382.37 g/mol
LogP3.19
Rot. Bonds5

About [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 40753381) has the molecular formula C20H18N2O6 and a molecular weight of 382.37 g/mol. Its IUPAC name is [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID40753381
Molecular FormulaC20H18N2O6
Molecular Weight382.37 g/mol
Exact Mass382.12
IUPAC Name[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCOc1ccc(-c2nnc([C@H](C)OC(=O)[C@H]3COc4ccccc4O3)o2)cc1
InChIInChI=1S/C20H18N2O6/c1-12(18-21-22-19(28-18)13-7-9-14(24-2)10-8-13)26-20(23)17-11-25-15-5-3-4-6-16(15)27-17/h3-10,12,17H,11H2,1-2H3/t12-,17+/m0/s1
InChIKeyVMVIWFMVYCGQOE-YVEFUNNKSA-N
XLogP3.19
TPSA92.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 40753375
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9407096
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-methylbenzoate
CID 9202539
[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] naphthalene-1-carboxylate
CID 9290248
[(2S)-1-amino-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861815
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(4-chlorophenoxy)acetate
CID 9229442
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-ethoxybenzoate
CID 9197557
1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(dimethylamino)benzoate
CID 18201208
1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-chloro-6-fluorobenzoate
CID 18201015
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,5-dimethoxybenzoate
CID 8872478
[(2R)-1-methoxy-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 94774529
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-bromobenzoate
CID 9017371

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 40753381) is [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is COc1ccc(-c2nnc([C@H](C)OC(=O)[C@H]3COc4ccccc4O3)o2)cc1.
What is the InChIKey of [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is VMVIWFMVYCGQOE-YVEFUNNKSA-N. The full InChI is InChI=1S/C20H18N2O6/c1-12(18-21-22-19(28-18)13-7-9-14(24-2)10-8-13)26-20(23)17-11-25-15-5-3-4-6-16(15)27-17/h3-10,12,17H,11H2,1-2H3/t12-,17+/m0/s1.
What are the key properties of [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 382.37 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 40753381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).