2,6-dimethyl-4-[2-(3-phenoxyphenoxy)ethyl]morpholine;oxalic acid

C22H27NO7 — CID 2935247

IUPAC2,6-dimethyl-4-[2-(3-phenoxyphenoxy)ethyl]morpholine;oxalic acid
SMILESCC1CN(CCOc2cccc(Oc3ccccc3)c2)CC(C)O1.O=C(O)C(=O)O
InChIInChI=1S/C20H25NO3.C2H2O4/c1-16-14-21(15-17(2)23-16)11-12-22-19-9-6-10-20(13-19)24-18-7-4-3-5-8-18;3-1(4)2(5)6/h3-10,13,16-17H,11-12,14-15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeySCEDLDDATSUBJH-UHFFFAOYSA-N
MW417.46 g/mol
LogP3.12
Rot. Bonds6

About 2,6-dimethyl-4-[2-(3-phenoxyphenoxy)ethyl]morpholine;oxalic acid

2,6-dimethyl-4-[2-(3-phenoxyphenoxy)ethyl]morpholine;oxalic acid (PubChem CID 2935247) has the molecular formula C22H27NO7 and a molecular weight of 417.46 g/mol. Its IUPAC name is 2,6-dimethyl-4-[2-(3-phenoxyphenoxy)ethyl]morpholine;oxalic acid.

Molecular Properties

Compound Name2,6-dimethyl-4-[2-(3-phenoxyphenoxy)ethyl]morpholine;oxalic acid
PubChem CID2935247
Molecular FormulaC22H27NO7
Molecular Weight417.46 g/mol
Exact Mass417.18
IUPAC Name2,6-dimethyl-4-[2-(3-phenoxyphenoxy)ethyl]morpholine;oxalic acid
SMILESCC1CN(CCOc2cccc(Oc3ccccc3)c2)CC(C)O1.O=C(O)C(=O)O
InChIInChI=1S/C20H25NO3.C2H2O4/c1-16-14-21(15-17(2)23-16)11-12-22-19-9-6-10-20(13-19)24-18-7-4-3-5-8-18;3-1(4)2(5)6/h3-10,13,16-17H,11-12,14-15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeySCEDLDDATSUBJH-UHFFFAOYSA-N
XLogP3.12
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[2-(3-phenoxyphenoxy)ethyl]morpholine;oxalic acid?
The IUPAC name of 2,6-dimethyl-4-[2-(3-phenoxyphenoxy)ethyl]morpholine;oxalic acid (CID 2935247) is 2,6-dimethyl-4-[2-(3-phenoxyphenoxy)ethyl]morpholine;oxalic acid.
What is the SMILES notation for 2,6-dimethyl-4-[2-(3-phenoxyphenoxy)ethyl]morpholine;oxalic acid?
The canonical SMILES for 2,6-dimethyl-4-[2-(3-phenoxyphenoxy)ethyl]morpholine;oxalic acid is CC1CN(CCOc2cccc(Oc3ccccc3)c2)CC(C)O1.O=C(O)C(=O)O.
What is the InChIKey of 2,6-dimethyl-4-[2-(3-phenoxyphenoxy)ethyl]morpholine;oxalic acid?
The InChIKey is SCEDLDDATSUBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3.C2H2O4/c1-16-14-21(15-17(2)23-16)11-12-22-19-9-6-10-20(13-19)24-18-7-4-3-5-8-18;3-1(4)2(5)6/h3-10,13,16-17H,11-12,14-15H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 2,6-dimethyl-4-[2-(3-phenoxyphenoxy)ethyl]morpholine;oxalic acid?
2,6-dimethyl-4-[2-(3-phenoxyphenoxy)ethyl]morpholine;oxalic acid has a molecular weight of 417.46 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[2-(3-phenoxyphenoxy)ethyl]morpholine;oxalic acid is sourced from PubChem (CID 2935247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).