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

C21H27NO5 — CID 73402401

IUPAC9-(2-methoxyethyl)-3-(4-methoxyphenyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one
SMILESCOCCN1COC2CCC3C(=O)C(c4ccc(OC)cc4)=COC3C2C1
InChIInChI=1S/C21H27NO5/c1-24-10-9-22-11-17-19(27-13-22)8-7-16-20(23)18(12-26-21(16)17)14-3-5-15(25-2)6-4-14/h3-6,12,16-17,19,21H,7-11,13H2,1-2H3
InChIKeySPILPABOAKMMAA-UHFFFAOYSA-N
MW373.45 g/mol
LogP2.33
Rot. Bonds5

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

9-(2-methoxyethyl)-3-(4-methoxyphenyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one (PubChem CID 73402401) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is 9-(2-methoxyethyl)-3-(4-methoxyphenyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one.

Molecular Properties

Compound Name9-(2-methoxyethyl)-3-(4-methoxyphenyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one
PubChem CID73402401
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Name9-(2-methoxyethyl)-3-(4-methoxyphenyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one
SMILESCOCCN1COC2CCC3C(=O)C(c4ccc(OC)cc4)=COC3C2C1
InChIInChI=1S/C21H27NO5/c1-24-10-9-22-11-17-19(27-13-22)8-7-16-20(23)18(12-26-21(16)17)14-3-5-15(25-2)6-4-14/h3-6,12,16-17,19,21H,7-11,13H2,1-2H3
InChIKeySPILPABOAKMMAA-UHFFFAOYSA-N
XLogP2.33
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-(2-methoxyethyl)-3-(4-methoxyphenyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one?
The IUPAC name of 9-(2-methoxyethyl)-3-(4-methoxyphenyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one (CID 73402401) is 9-(2-methoxyethyl)-3-(4-methoxyphenyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one.
What is the SMILES notation for 9-(2-methoxyethyl)-3-(4-methoxyphenyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one?
The canonical SMILES for 9-(2-methoxyethyl)-3-(4-methoxyphenyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one is COCCN1COC2CCC3C(=O)C(c4ccc(OC)cc4)=COC3C2C1.
What is the InChIKey of 9-(2-methoxyethyl)-3-(4-methoxyphenyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one?
The InChIKey is SPILPABOAKMMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5/c1-24-10-9-22-11-17-19(27-13-22)8-7-16-20(23)18(12-26-21(16)17)14-3-5-15(25-2)6-4-14/h3-6,12,16-17,19,21H,7-11,13H2,1-2H3.
What are the key properties of 9-(2-methoxyethyl)-3-(4-methoxyphenyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one?
9-(2-methoxyethyl)-3-(4-methoxyphenyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one has a molecular weight of 373.45 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-methoxyethyl)-3-(4-methoxyphenyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one is sourced from PubChem (CID 73402401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).