3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-morpholin-4-ylpropan-1-one

C22H25NO7 — CID 16746336

IUPAC3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-morpholin-4-ylpropan-1-one
SMILESCOc1cc(O)c(C(CC(=O)N2CCOCC2)c2ccc3c(c2)OCO3)c(OC)c1
InChIInChI=1S/C22H25NO7/c1-26-15-10-17(24)22(20(11-15)27-2)16(12-21(25)23-5-7-28-8-6-23)14-3-4-18-19(9-14)30-13-29-18/h3-4,9-11,16,24H,5-8,12-13H2,1-2H3
InChIKeyPDDAFMDJXJISEB-UHFFFAOYSA-N
MW415.44 g/mol
LogP2.52
Rot. Bonds6

About 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-morpholin-4-ylpropan-1-one

3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-morpholin-4-ylpropan-1-one (PubChem CID 16746336) has the molecular formula C22H25NO7 and a molecular weight of 415.44 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-morpholin-4-ylpropan-1-one
PubChem CID16746336
Molecular FormulaC22H25NO7
Molecular Weight415.44 g/mol
Exact Mass415.16
IUPAC Name3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-morpholin-4-ylpropan-1-one
SMILESCOc1cc(O)c(C(CC(=O)N2CCOCC2)c2ccc3c(c2)OCO3)c(OC)c1
InChIInChI=1S/C22H25NO7/c1-26-15-10-17(24)22(20(11-15)27-2)16(12-21(25)23-5-7-28-8-6-23)14-3-4-18-19(9-14)30-13-29-18/h3-4,9-11,16,24H,5-8,12-13H2,1-2H3
InChIKeyPDDAFMDJXJISEB-UHFFFAOYSA-N
XLogP2.52
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-morpholin-4-ylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-morpholin-4-ylpropan-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-morpholin-4-ylpropan-1-one (CID 16746336) is 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-morpholin-4-ylpropan-1-one is COc1cc(O)c(C(CC(=O)N2CCOCC2)c2ccc3c(c2)OCO3)c(OC)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-morpholin-4-ylpropan-1-one?
The InChIKey is PDDAFMDJXJISEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO7/c1-26-15-10-17(24)22(20(11-15)27-2)16(12-21(25)23-5-7-28-8-6-23)14-3-4-18-19(9-14)30-13-29-18/h3-4,9-11,16,24H,5-8,12-13H2,1-2H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-morpholin-4-ylpropan-1-one?
3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-morpholin-4-ylpropan-1-one has a molecular weight of 415.44 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 16746336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).