2-(7-methoxy-1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole

C19H18N2O7 — CID 46949025

IUPAC2-(7-methoxy-1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1cc(-c2nnc(-c3cc(OC)c4c(c3)OCO4)o2)cc(OC)c1OC
InChIInChI=1S/C19H18N2O7/c1-22-12-5-10(6-13(23-2)16(12)25-4)18-20-21-19(28-18)11-7-14(24-3)17-15(8-11)26-9-27-17/h5-8H,9H2,1-4H3
InChIKeySRWONXNWTPLDFH-UHFFFAOYSA-N
MW386.36 g/mol
LogP3.17
Rot. Bonds6

About 2-(7-methoxy-1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole

2-(7-methoxy-1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole (PubChem CID 46949025) has the molecular formula C19H18N2O7 and a molecular weight of 386.36 g/mol. Its IUPAC name is 2-(7-methoxy-1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(7-methoxy-1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
PubChem CID46949025
Molecular FormulaC19H18N2O7
Molecular Weight386.36 g/mol
Exact Mass386.11
IUPAC Name2-(7-methoxy-1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1cc(-c2nnc(-c3cc(OC)c4c(c3)OCO4)o2)cc(OC)c1OC
InChIInChI=1S/C19H18N2O7/c1-22-12-5-10(6-13(23-2)16(12)25-4)18-20-21-19(28-18)11-7-14(24-3)17-15(8-11)26-9-27-17/h5-8H,9H2,1-4H3
InChIKeySRWONXNWTPLDFH-UHFFFAOYSA-N
XLogP3.17
TPSA94.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(7-methoxy-1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(7-methoxy-1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole (CID 46949025) is 2-(7-methoxy-1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(7-methoxy-1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(7-methoxy-1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole is COc1cc(-c2nnc(-c3cc(OC)c4c(c3)OCO4)o2)cc(OC)c1OC.
What is the InChIKey of 2-(7-methoxy-1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is SRWONXNWTPLDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O7/c1-22-12-5-10(6-13(23-2)16(12)25-4)18-20-21-19(28-18)11-7-14(24-3)17-15(8-11)26-9-27-17/h5-8H,9H2,1-4H3.
What are the key properties of 2-(7-methoxy-1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole?
2-(7-methoxy-1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 386.36 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methoxy-1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 46949025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).