2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]phenol

C17H14N2O6 — CID 46949026

IUPAC2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]phenol
SMILESCOc1ccc(-c2nnc(-c3cc(OC)c4c(c3)OCO4)o2)cc1O
InChIInChI=1S/C17H14N2O6/c1-21-12-4-3-9(5-11(12)20)16-18-19-17(25-16)10-6-13(22-2)15-14(7-10)23-8-24-15/h3-7,20H,8H2,1-2H3
InChIKeyLYKJKCSNSTWJQS-UHFFFAOYSA-N
MW342.31 g/mol
LogP2.86
Rot. Bonds4

About 2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]phenol

2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]phenol (PubChem CID 46949026) has the molecular formula C17H14N2O6 and a molecular weight of 342.31 g/mol. Its IUPAC name is 2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]phenol.

Molecular Properties

Compound Name2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]phenol
PubChem CID46949026
Molecular FormulaC17H14N2O6
Molecular Weight342.31 g/mol
Exact Mass342.09
IUPAC Name2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]phenol
SMILESCOc1ccc(-c2nnc(-c3cc(OC)c4c(c3)OCO4)o2)cc1O
InChIInChI=1S/C17H14N2O6/c1-21-12-4-3-9(5-11(12)20)16-18-19-17(25-16)10-6-13(22-2)15-14(7-10)23-8-24-15/h3-7,20H,8H2,1-2H3
InChIKeyLYKJKCSNSTWJQS-UHFFFAOYSA-N
XLogP2.86
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 1084438
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CID 753120
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CID 4667854
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CID 683351
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CID 755411
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CID 831631
CID 831631
CID 684605
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CID 31840
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CID 781458
CID 781458

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]phenol?
The IUPAC name of 2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]phenol (CID 46949026) is 2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]phenol.
What is the SMILES notation for 2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]phenol?
The canonical SMILES for 2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]phenol is COc1ccc(-c2nnc(-c3cc(OC)c4c(c3)OCO4)o2)cc1O.
What is the InChIKey of 2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]phenol?
The InChIKey is LYKJKCSNSTWJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O6/c1-21-12-4-3-9(5-11(12)20)16-18-19-17(25-16)10-6-13(22-2)15-14(7-10)23-8-24-15/h3-7,20H,8H2,1-2H3.
What are the key properties of 2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]phenol?
2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]phenol has a molecular weight of 342.31 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]phenol is sourced from PubChem (CID 46949026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).