3-(2-ethoxyphenoxy)-9-(3-ethoxypropyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one

C24H33NO6 — CID 74415286

IUPAC3-(2-ethoxyphenoxy)-9-(3-ethoxypropyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one
SMILESCCOCCCN1COC2CCC3C(=O)C(Oc4ccccc4OCC)=COC3C2C1
InChIInChI=1S/C24H33NO6/c1-3-27-13-7-12-25-14-18-19(30-16-25)11-10-17-23(26)22(15-29-24(17)18)31-21-9-6-5-8-20(21)28-4-2/h5-6,8-9,15,17-19,24H,3-4,7,10-14,16H2,1-2H3
InChIKeyHAPOHARDMHCOEW-UHFFFAOYSA-N
MW431.53 g/mol
LogP3.38
Rot. Bonds9

About 3-(2-ethoxyphenoxy)-9-(3-ethoxypropyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one

3-(2-ethoxyphenoxy)-9-(3-ethoxypropyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one (PubChem CID 74415286) has the molecular formula C24H33NO6 and a molecular weight of 431.53 g/mol. Its IUPAC name is 3-(2-ethoxyphenoxy)-9-(3-ethoxypropyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one.

Molecular Properties

Compound Name3-(2-ethoxyphenoxy)-9-(3-ethoxypropyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one
PubChem CID74415286
Molecular FormulaC24H33NO6
Molecular Weight431.53 g/mol
Exact Mass431.23
IUPAC Name3-(2-ethoxyphenoxy)-9-(3-ethoxypropyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one
SMILESCCOCCCN1COC2CCC3C(=O)C(Oc4ccccc4OCC)=COC3C2C1
InChIInChI=1S/C24H33NO6/c1-3-27-13-7-12-25-14-18-19(30-16-25)11-10-17-23(26)22(15-29-24(17)18)31-21-9-6-5-8-20(21)28-4-2/h5-6,8-9,15,17-19,24H,3-4,7,10-14,16H2,1-2H3
InChIKeyHAPOHARDMHCOEW-UHFFFAOYSA-N
XLogP3.38
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 53.38
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 3-(2-ethoxyphenoxy)-9-(3-ethoxypropyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one?
The IUPAC name of 3-(2-ethoxyphenoxy)-9-(3-ethoxypropyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one (CID 74415286) is 3-(2-ethoxyphenoxy)-9-(3-ethoxypropyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one.
What is the SMILES notation for 3-(2-ethoxyphenoxy)-9-(3-ethoxypropyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one?
The canonical SMILES for 3-(2-ethoxyphenoxy)-9-(3-ethoxypropyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one is CCOCCCN1COC2CCC3C(=O)C(Oc4ccccc4OCC)=COC3C2C1.
What is the InChIKey of 3-(2-ethoxyphenoxy)-9-(3-ethoxypropyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one?
The InChIKey is HAPOHARDMHCOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO6/c1-3-27-13-7-12-25-14-18-19(30-16-25)11-10-17-23(26)22(15-29-24(17)18)31-21-9-6-5-8-20(21)28-4-2/h5-6,8-9,15,17-19,24H,3-4,7,10-14,16H2,1-2H3.
What are the key properties of 3-(2-ethoxyphenoxy)-9-(3-ethoxypropyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one?
3-(2-ethoxyphenoxy)-9-(3-ethoxypropyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one has a molecular weight of 431.53 g/mol, XLogP of 3.38, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyphenoxy)-9-(3-ethoxypropyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one is sourced from PubChem (CID 74415286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).