ethyl 4-[2-[(6-methyl-3-pyridinyl)oxy]hexoxy]benzoate

C21H27NO4 — CID 71405246

IUPACethyl 4-[2-[(6-methyl-3-pyridinyl)oxy]hexoxy]benzoate
SMILESCCCCC(COc1ccc(C(=O)OCC)cc1)Oc1ccc(C)nc1
InChIInChI=1S/C21H27NO4/c1-4-6-7-20(26-19-11-8-16(3)22-14-19)15-25-18-12-9-17(10-13-18)21(23)24-5-2/h8-14,20H,4-7,15H2,1-3H3
InChIKeyFQDZBHRNDAJMJU-UHFFFAOYSA-N
MW357.45 g/mol
LogP4.58
Rot. Bonds10

About ethyl 4-[2-[(6-methyl-3-pyridinyl)oxy]hexoxy]benzoate

ethyl 4-[2-[(6-methyl-3-pyridinyl)oxy]hexoxy]benzoate (PubChem CID 71405246) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is ethyl 4-[2-[(6-methyl-3-pyridinyl)oxy]hexoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[(6-methyl-3-pyridinyl)oxy]hexoxy]benzoate
PubChem CID71405246
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Nameethyl 4-[2-[(6-methyl-3-pyridinyl)oxy]hexoxy]benzoate
SMILESCCCCC(COc1ccc(C(=O)OCC)cc1)Oc1ccc(C)nc1
InChIInChI=1S/C21H27NO4/c1-4-6-7-20(26-19-11-8-16(3)22-14-19)15-25-18-12-9-17(10-13-18)21(23)24-5-2/h8-14,20H,4-7,15H2,1-3H3
InChIKeyFQDZBHRNDAJMJU-UHFFFAOYSA-N
XLogP4.58
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(6-methyl-3-pyridinyl)oxy]hexoxy]benzoate?
The IUPAC name of ethyl 4-[2-[(6-methyl-3-pyridinyl)oxy]hexoxy]benzoate (CID 71405246) is ethyl 4-[2-[(6-methyl-3-pyridinyl)oxy]hexoxy]benzoate.
What is the SMILES notation for ethyl 4-[2-[(6-methyl-3-pyridinyl)oxy]hexoxy]benzoate?
The canonical SMILES for ethyl 4-[2-[(6-methyl-3-pyridinyl)oxy]hexoxy]benzoate is CCCCC(COc1ccc(C(=O)OCC)cc1)Oc1ccc(C)nc1.
What is the InChIKey of ethyl 4-[2-[(6-methyl-3-pyridinyl)oxy]hexoxy]benzoate?
The InChIKey is FQDZBHRNDAJMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-4-6-7-20(26-19-11-8-16(3)22-14-19)15-25-18-12-9-17(10-13-18)21(23)24-5-2/h8-14,20H,4-7,15H2,1-3H3.
What are the key properties of ethyl 4-[2-[(6-methyl-3-pyridinyl)oxy]hexoxy]benzoate?
ethyl 4-[2-[(6-methyl-3-pyridinyl)oxy]hexoxy]benzoate has a molecular weight of 357.45 g/mol, XLogP of 4.58, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(6-methyl-3-pyridinyl)oxy]hexoxy]benzoate is sourced from PubChem (CID 71405246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).