3-[2-[4-(2,6-dimethylphenoxy)phenyl]-5-oxomorpholin-4-yl]propanoic acid

C21H23NO5 — CID 56598324

IUPAC3-[2-[4-(2,6-dimethylphenoxy)phenyl]-5-oxomorpholin-4-yl]propanoic acid
SMILESCc1cccc(C)c1Oc1ccc(C2CN(CCC(=O)O)C(=O)CO2)cc1
InChIInChI=1S/C21H23NO5/c1-14-4-3-5-15(2)21(14)27-17-8-6-16(7-9-17)18-12-22(11-10-20(24)25)19(23)13-26-18/h3-9,18H,10-13H2,1-2H3,(H,24,25)
InChIKeyXEKLTPNLAIEAHI-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.47
Rot. Bonds6

About 3-[2-[4-(2,6-dimethylphenoxy)phenyl]-5-oxomorpholin-4-yl]propanoic acid

3-[2-[4-(2,6-dimethylphenoxy)phenyl]-5-oxomorpholin-4-yl]propanoic acid (PubChem CID 56598324) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is 3-[2-[4-(2,6-dimethylphenoxy)phenyl]-5-oxomorpholin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[4-(2,6-dimethylphenoxy)phenyl]-5-oxomorpholin-4-yl]propanoic acid
PubChem CID56598324
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name3-[2-[4-(2,6-dimethylphenoxy)phenyl]-5-oxomorpholin-4-yl]propanoic acid
SMILESCc1cccc(C)c1Oc1ccc(C2CN(CCC(=O)O)C(=O)CO2)cc1
InChIInChI=1S/C21H23NO5/c1-14-4-3-5-15(2)21(14)27-17-8-6-16(7-9-17)18-12-22(11-10-20(24)25)19(23)13-26-18/h3-9,18H,10-13H2,1-2H3,(H,24,25)
InChIKeyXEKLTPNLAIEAHI-UHFFFAOYSA-N
XLogP3.47
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[2-[4-(2,6-dimethylphenoxy)phenyl]-5-oxomorpholin-4-yl]propanoic acid 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-[2-[4-(2,6-dimethylphenoxy)phenyl]-5-oxomorpholin-4-yl]propanoic acid?
The IUPAC name of 3-[2-[4-(2,6-dimethylphenoxy)phenyl]-5-oxomorpholin-4-yl]propanoic acid (CID 56598324) is 3-[2-[4-(2,6-dimethylphenoxy)phenyl]-5-oxomorpholin-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-[4-(2,6-dimethylphenoxy)phenyl]-5-oxomorpholin-4-yl]propanoic acid?
The canonical SMILES for 3-[2-[4-(2,6-dimethylphenoxy)phenyl]-5-oxomorpholin-4-yl]propanoic acid is Cc1cccc(C)c1Oc1ccc(C2CN(CCC(=O)O)C(=O)CO2)cc1.
What is the InChIKey of 3-[2-[4-(2,6-dimethylphenoxy)phenyl]-5-oxomorpholin-4-yl]propanoic acid?
The InChIKey is XEKLTPNLAIEAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5/c1-14-4-3-5-15(2)21(14)27-17-8-6-16(7-9-17)18-12-22(11-10-20(24)25)19(23)13-26-18/h3-9,18H,10-13H2,1-2H3,(H,24,25).
What are the key properties of 3-[2-[4-(2,6-dimethylphenoxy)phenyl]-5-oxomorpholin-4-yl]propanoic acid?
3-[2-[4-(2,6-dimethylphenoxy)phenyl]-5-oxomorpholin-4-yl]propanoic acid has a molecular weight of 369.42 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2,6-dimethylphenoxy)phenyl]-5-oxomorpholin-4-yl]propanoic acid is sourced from PubChem (CID 56598324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).