methyl 4-[4-(2,6-dimethylmorpholin-4-yl)butoxy]benzoate

C18H27NO4 — CID 2935933

IUPACmethyl 4-[4-(2,6-dimethylmorpholin-4-yl)butoxy]benzoate
SMILESCOC(=O)c1ccc(OCCCCN2CC(C)OC(C)C2)cc1
InChIInChI=1S/C18H27NO4/c1-14-12-19(13-15(2)23-14)10-4-5-11-22-17-8-6-16(7-9-17)18(20)21-3/h6-9,14-15H,4-5,10-13H2,1-3H3
InChIKeyPCMMQMFENUQHNL-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.74
Rot. Bonds7

About methyl 4-[4-(2,6-dimethylmorpholin-4-yl)butoxy]benzoate

methyl 4-[4-(2,6-dimethylmorpholin-4-yl)butoxy]benzoate (PubChem CID 2935933) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is methyl 4-[4-(2,6-dimethylmorpholin-4-yl)butoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(2,6-dimethylmorpholin-4-yl)butoxy]benzoate
PubChem CID2935933
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Namemethyl 4-[4-(2,6-dimethylmorpholin-4-yl)butoxy]benzoate
SMILESCOC(=O)c1ccc(OCCCCN2CC(C)OC(C)C2)cc1
InChIInChI=1S/C18H27NO4/c1-14-12-19(13-15(2)23-14)10-4-5-11-22-17-8-6-16(7-9-17)18(20)21-3/h6-9,14-15H,4-5,10-13H2,1-3H3
InChIKeyPCMMQMFENUQHNL-UHFFFAOYSA-N
XLogP2.74
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2,6-dimethylmorpholin-4-yl)butoxy]benzoate?
The IUPAC name of methyl 4-[4-(2,6-dimethylmorpholin-4-yl)butoxy]benzoate (CID 2935933) is methyl 4-[4-(2,6-dimethylmorpholin-4-yl)butoxy]benzoate.
What is the SMILES notation for methyl 4-[4-(2,6-dimethylmorpholin-4-yl)butoxy]benzoate?
The canonical SMILES for methyl 4-[4-(2,6-dimethylmorpholin-4-yl)butoxy]benzoate is COC(=O)c1ccc(OCCCCN2CC(C)OC(C)C2)cc1.
What is the InChIKey of methyl 4-[4-(2,6-dimethylmorpholin-4-yl)butoxy]benzoate?
The InChIKey is PCMMQMFENUQHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-14-12-19(13-15(2)23-14)10-4-5-11-22-17-8-6-16(7-9-17)18(20)21-3/h6-9,14-15H,4-5,10-13H2,1-3H3.
What are the key properties of methyl 4-[4-(2,6-dimethylmorpholin-4-yl)butoxy]benzoate?
methyl 4-[4-(2,6-dimethylmorpholin-4-yl)butoxy]benzoate has a molecular weight of 321.42 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(2,6-dimethylmorpholin-4-yl)butoxy]benzoate is sourced from PubChem (CID 2935933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).