methyl 2-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]pyridine-4-carboxylate

C17H13N3O5 — CID 167803822

IUPACmethyl 2-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2nc(C3COc4ccccc4O3)no2)c1
InChIInChI=1S/C17H13N3O5/c1-22-17(21)10-6-7-18-11(8-10)16-19-15(20-25-16)14-9-23-12-4-2-3-5-13(12)24-14/h2-8,14H,9H2,1H3
InChIKeyDPHAWZFVKGPWNQ-UHFFFAOYSA-N
MW339.31 g/mol
LogP2.43
Rot. Bonds3

About methyl 2-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]pyridine-4-carboxylate

methyl 2-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]pyridine-4-carboxylate (PubChem CID 167803822) has the molecular formula C17H13N3O5 and a molecular weight of 339.31 g/mol. Its IUPAC name is methyl 2-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]pyridine-4-carboxylate
PubChem CID167803822
Molecular FormulaC17H13N3O5
Molecular Weight339.31 g/mol
Exact Mass339.09
IUPAC Namemethyl 2-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2nc(C3COc4ccccc4O3)no2)c1
InChIInChI=1S/C17H13N3O5/c1-22-17(21)10-6-7-18-11(8-10)16-19-15(20-25-16)14-9-23-12-4-2-3-5-13(12)24-14/h2-8,14H,9H2,1H3
InChIKeyDPHAWZFVKGPWNQ-UHFFFAOYSA-N
XLogP2.43
TPSA96.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]pyridine-4-carboxylate with MolForge

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Related Compounds

methyl 3-(2,3-dihydro-1,4-benzodioxin-3-yl)benzoate
CID 167596857
1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 65351994
4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 65352142
N-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-amine
CID 65351587
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methylpyridine
CID 135025433
methyl 4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate
CID 7158241
dimethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)benzene-1,3-dicarboxylate
CID 2998842
(1R)-1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104915342
(2-methoxy-4-methoxycarbonylphenyl) (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 8840323
methyl 2-anthracen-9-ylpyridine-4-carboxylate
CID 170699515
methyl 3-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethoxy]benzoate
CID 55326037
methyl 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfamoyl]benzoate
CID 31758735

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]pyridine-4-carboxylate (CID 167803822) is methyl 2-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]pyridine-4-carboxylate is COC(=O)c1ccnc(-c2nc(C3COc4ccccc4O3)no2)c1.
What is the InChIKey of methyl 2-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]pyridine-4-carboxylate?
The InChIKey is DPHAWZFVKGPWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O5/c1-22-17(21)10-6-7-18-11(8-10)16-19-15(20-25-16)14-9-23-12-4-2-3-5-13(12)24-14/h2-8,14H,9H2,1H3.
What are the key properties of methyl 2-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]pyridine-4-carboxylate?
methyl 2-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]pyridine-4-carboxylate has a molecular weight of 339.31 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]pyridine-4-carboxylate is sourced from PubChem (CID 167803822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).