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

C24H31NO7 — CID 2936122

IUPAC2,6-dimethyl-4-[4-(3-phenoxyphenoxy)butyl]morpholine;oxalic acid
SMILESCC1CN(CCCCOc2cccc(Oc3ccccc3)c2)CC(C)O1.O=C(O)C(=O)O
InChIInChI=1S/C22H29NO3.C2H2O4/c1-18-16-23(17-19(2)25-18)13-6-7-14-24-21-11-8-12-22(15-21)26-20-9-4-3-5-10-20;3-1(4)2(5)6/h3-5,8-12,15,18-19H,6-7,13-14,16-17H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyRKBABWVMRASOKL-UHFFFAOYSA-N
MW445.51 g/mol
LogP3.90
Rot. Bonds8

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

2,6-dimethyl-4-[4-(3-phenoxyphenoxy)butyl]morpholine;oxalic acid (PubChem CID 2936122) has the molecular formula C24H31NO7 and a molecular weight of 445.51 g/mol. Its IUPAC name is 2,6-dimethyl-4-[4-(3-phenoxyphenoxy)butyl]morpholine;oxalic acid.

Molecular Properties

Compound Name2,6-dimethyl-4-[4-(3-phenoxyphenoxy)butyl]morpholine;oxalic acid
PubChem CID2936122
Molecular FormulaC24H31NO7
Molecular Weight445.51 g/mol
Exact Mass445.21
IUPAC Name2,6-dimethyl-4-[4-(3-phenoxyphenoxy)butyl]morpholine;oxalic acid
SMILESCC1CN(CCCCOc2cccc(Oc3ccccc3)c2)CC(C)O1.O=C(O)C(=O)O
InChIInChI=1S/C22H29NO3.C2H2O4/c1-18-16-23(17-19(2)25-18)13-6-7-14-24-21-11-8-12-22(15-21)26-20-9-4-3-5-10-20;3-1(4)2(5)6/h3-5,8-12,15,18-19H,6-7,13-14,16-17H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyRKBABWVMRASOKL-UHFFFAOYSA-N
XLogP3.90
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[4-(3-phenoxyphenoxy)butyl]morpholine;oxalic acid?
The IUPAC name of 2,6-dimethyl-4-[4-(3-phenoxyphenoxy)butyl]morpholine;oxalic acid (CID 2936122) is 2,6-dimethyl-4-[4-(3-phenoxyphenoxy)butyl]morpholine;oxalic acid.
What is the SMILES notation for 2,6-dimethyl-4-[4-(3-phenoxyphenoxy)butyl]morpholine;oxalic acid?
The canonical SMILES for 2,6-dimethyl-4-[4-(3-phenoxyphenoxy)butyl]morpholine;oxalic acid is CC1CN(CCCCOc2cccc(Oc3ccccc3)c2)CC(C)O1.O=C(O)C(=O)O.
What is the InChIKey of 2,6-dimethyl-4-[4-(3-phenoxyphenoxy)butyl]morpholine;oxalic acid?
The InChIKey is RKBABWVMRASOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3.C2H2O4/c1-18-16-23(17-19(2)25-18)13-6-7-14-24-21-11-8-12-22(15-21)26-20-9-4-3-5-10-20;3-1(4)2(5)6/h3-5,8-12,15,18-19H,6-7,13-14,16-17H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 2,6-dimethyl-4-[4-(3-phenoxyphenoxy)butyl]morpholine;oxalic acid?
2,6-dimethyl-4-[4-(3-phenoxyphenoxy)butyl]morpholine;oxalic acid has a molecular weight of 445.51 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[4-(3-phenoxyphenoxy)butyl]morpholine;oxalic acid is sourced from PubChem (CID 2936122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).