6-[3-(1,3-benzodioxol-5-yloxy)propoxy]-2-ethoxy-1,3-benzoxazole

C19H19NO6 — CID 118705895

IUPAC6-[3-(1,3-benzodioxol-5-yloxy)propoxy]-2-ethoxy-1,3-benzoxazole
SMILESCCOc1nc2ccc(OCCCOc3ccc4c(c3)OCO4)cc2o1
InChIInChI=1S/C19H19NO6/c1-2-21-19-20-15-6-4-13(10-17(15)26-19)22-8-3-9-23-14-5-7-16-18(11-14)25-12-24-16/h4-7,10-11H,2-3,8-9,12H2,1H3
InChIKeyPHAUNPZZPOUTIW-UHFFFAOYSA-N
MW357.36 g/mol
LogP3.80
Rot. Bonds8

About 6-[3-(1,3-benzodioxol-5-yloxy)propoxy]-2-ethoxy-1,3-benzoxazole

6-[3-(1,3-benzodioxol-5-yloxy)propoxy]-2-ethoxy-1,3-benzoxazole (PubChem CID 118705895) has the molecular formula C19H19NO6 and a molecular weight of 357.36 g/mol. Its IUPAC name is 6-[3-(1,3-benzodioxol-5-yloxy)propoxy]-2-ethoxy-1,3-benzoxazole.

Molecular Properties

Compound Name6-[3-(1,3-benzodioxol-5-yloxy)propoxy]-2-ethoxy-1,3-benzoxazole
PubChem CID118705895
Molecular FormulaC19H19NO6
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Name6-[3-(1,3-benzodioxol-5-yloxy)propoxy]-2-ethoxy-1,3-benzoxazole
SMILESCCOc1nc2ccc(OCCCOc3ccc4c(c3)OCO4)cc2o1
InChIInChI=1S/C19H19NO6/c1-2-21-19-20-15-6-4-13(10-17(15)26-19)22-8-3-9-23-14-5-7-16-18(11-14)25-12-24-16/h4-7,10-11H,2-3,8-9,12H2,1H3
InChIKeyPHAUNPZZPOUTIW-UHFFFAOYSA-N
XLogP3.80
TPSA72.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(1,3-benzodioxol-5-yloxy)propoxy]-2-ethoxy-1,3-benzoxazole?
The IUPAC name of 6-[3-(1,3-benzodioxol-5-yloxy)propoxy]-2-ethoxy-1,3-benzoxazole (CID 118705895) is 6-[3-(1,3-benzodioxol-5-yloxy)propoxy]-2-ethoxy-1,3-benzoxazole.
What is the SMILES notation for 6-[3-(1,3-benzodioxol-5-yloxy)propoxy]-2-ethoxy-1,3-benzoxazole?
The canonical SMILES for 6-[3-(1,3-benzodioxol-5-yloxy)propoxy]-2-ethoxy-1,3-benzoxazole is CCOc1nc2ccc(OCCCOc3ccc4c(c3)OCO4)cc2o1.
What is the InChIKey of 6-[3-(1,3-benzodioxol-5-yloxy)propoxy]-2-ethoxy-1,3-benzoxazole?
The InChIKey is PHAUNPZZPOUTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO6/c1-2-21-19-20-15-6-4-13(10-17(15)26-19)22-8-3-9-23-14-5-7-16-18(11-14)25-12-24-16/h4-7,10-11H,2-3,8-9,12H2,1H3.
What are the key properties of 6-[3-(1,3-benzodioxol-5-yloxy)propoxy]-2-ethoxy-1,3-benzoxazole?
6-[3-(1,3-benzodioxol-5-yloxy)propoxy]-2-ethoxy-1,3-benzoxazole has a molecular weight of 357.36 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1,3-benzodioxol-5-yloxy)propoxy]-2-ethoxy-1,3-benzoxazole is sourced from PubChem (CID 118705895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).