2,9-bis(3-ethenoxypropyl)-1,3,8,10-tetrahydro-[1,3]oxazino[5,6-f][1,3]benzoxazine

C20H28N2O4 — CID 20730125

IUPAC2,9-bis(3-ethenoxypropyl)-1,3,8,10-tetrahydro-[1,3]oxazino[5,6-f][1,3]benzoxazine
SMILESC=COCCCN1COc2ccc3c(c2C1)CN(CCCOC=C)CO3
InChIInChI=1S/C20H28N2O4/c1-3-23-11-5-9-21-13-17-18-14-22(10-6-12-24-4-2)16-26-20(18)8-7-19(17)25-15-21/h3-4,7-8H,1-2,5-6,9-16H2
InChIKeyWHOJHMQZZOQMCG-UHFFFAOYSA-N
MW360.45 g/mol
LogP3.09
Rot. Bonds10

About 2,9-bis(3-ethenoxypropyl)-1,3,8,10-tetrahydro-[1,3]oxazino[5,6-f][1,3]benzoxazine

2,9-bis(3-ethenoxypropyl)-1,3,8,10-tetrahydro-[1,3]oxazino[5,6-f][1,3]benzoxazine (PubChem CID 20730125) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is 2,9-bis(3-ethenoxypropyl)-1,3,8,10-tetrahydro-[1,3]oxazino[5,6-f][1,3]benzoxazine.

Molecular Properties

Compound Name2,9-bis(3-ethenoxypropyl)-1,3,8,10-tetrahydro-[1,3]oxazino[5,6-f][1,3]benzoxazine
PubChem CID20730125
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name2,9-bis(3-ethenoxypropyl)-1,3,8,10-tetrahydro-[1,3]oxazino[5,6-f][1,3]benzoxazine
SMILESC=COCCCN1COc2ccc3c(c2C1)CN(CCCOC=C)CO3
InChIInChI=1S/C20H28N2O4/c1-3-23-11-5-9-21-13-17-18-14-22(10-6-12-24-4-2)16-26-20(18)8-7-19(17)25-15-21/h3-4,7-8H,1-2,5-6,9-16H2
InChIKeyWHOJHMQZZOQMCG-UHFFFAOYSA-N
XLogP3.09
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,9-bis(3-ethenoxypropyl)-1,3,8,10-tetrahydro-[1,3]oxazino[5,6-f][1,3]benzoxazine?
The IUPAC name of 2,9-bis(3-ethenoxypropyl)-1,3,8,10-tetrahydro-[1,3]oxazino[5,6-f][1,3]benzoxazine (CID 20730125) is 2,9-bis(3-ethenoxypropyl)-1,3,8,10-tetrahydro-[1,3]oxazino[5,6-f][1,3]benzoxazine.
What is the SMILES notation for 2,9-bis(3-ethenoxypropyl)-1,3,8,10-tetrahydro-[1,3]oxazino[5,6-f][1,3]benzoxazine?
The canonical SMILES for 2,9-bis(3-ethenoxypropyl)-1,3,8,10-tetrahydro-[1,3]oxazino[5,6-f][1,3]benzoxazine is C=COCCCN1COc2ccc3c(c2C1)CN(CCCOC=C)CO3.
What is the InChIKey of 2,9-bis(3-ethenoxypropyl)-1,3,8,10-tetrahydro-[1,3]oxazino[5,6-f][1,3]benzoxazine?
The InChIKey is WHOJHMQZZOQMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-3-23-11-5-9-21-13-17-18-14-22(10-6-12-24-4-2)16-26-20(18)8-7-19(17)25-15-21/h3-4,7-8H,1-2,5-6,9-16H2.
What are the key properties of 2,9-bis(3-ethenoxypropyl)-1,3,8,10-tetrahydro-[1,3]oxazino[5,6-f][1,3]benzoxazine?
2,9-bis(3-ethenoxypropyl)-1,3,8,10-tetrahydro-[1,3]oxazino[5,6-f][1,3]benzoxazine has a molecular weight of 360.45 g/mol, XLogP of 3.09, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-bis(3-ethenoxypropyl)-1,3,8,10-tetrahydro-[1,3]oxazino[5,6-f][1,3]benzoxazine is sourced from PubChem (CID 20730125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).