ethyl 4-(2-pyridin-4-yloxyhexoxy)benzoate

C20H25NO4 — CID 71422974

IUPACethyl 4-(2-pyridin-4-yloxyhexoxy)benzoate
SMILESCCCCC(COc1ccc(C(=O)OCC)cc1)Oc1ccncc1
InChIInChI=1S/C20H25NO4/c1-3-5-6-19(25-18-11-13-21-14-12-18)15-24-17-9-7-16(8-10-17)20(22)23-4-2/h7-14,19H,3-6,15H2,1-2H3
InChIKeyUMBMZEJSSDGNOU-UHFFFAOYSA-N
MW343.42 g/mol
LogP4.27
Rot. Bonds10

About ethyl 4-(2-pyridin-4-yloxyhexoxy)benzoate

ethyl 4-(2-pyridin-4-yloxyhexoxy)benzoate (PubChem CID 71422974) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is ethyl 4-(2-pyridin-4-yloxyhexoxy)benzoate.

Molecular Properties

Compound Nameethyl 4-(2-pyridin-4-yloxyhexoxy)benzoate
PubChem CID71422974
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Nameethyl 4-(2-pyridin-4-yloxyhexoxy)benzoate
SMILESCCCCC(COc1ccc(C(=O)OCC)cc1)Oc1ccncc1
InChIInChI=1S/C20H25NO4/c1-3-5-6-19(25-18-11-13-21-14-12-18)15-24-17-9-7-16(8-10-17)20(22)23-4-2/h7-14,19H,3-6,15H2,1-2H3
InChIKeyUMBMZEJSSDGNOU-UHFFFAOYSA-N
XLogP4.27
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-pyridin-4-yloxyhexoxy)benzoate?
The IUPAC name of ethyl 4-(2-pyridin-4-yloxyhexoxy)benzoate (CID 71422974) is ethyl 4-(2-pyridin-4-yloxyhexoxy)benzoate.
What is the SMILES notation for ethyl 4-(2-pyridin-4-yloxyhexoxy)benzoate?
The canonical SMILES for ethyl 4-(2-pyridin-4-yloxyhexoxy)benzoate is CCCCC(COc1ccc(C(=O)OCC)cc1)Oc1ccncc1.
What is the InChIKey of ethyl 4-(2-pyridin-4-yloxyhexoxy)benzoate?
The InChIKey is UMBMZEJSSDGNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c1-3-5-6-19(25-18-11-13-21-14-12-18)15-24-17-9-7-16(8-10-17)20(22)23-4-2/h7-14,19H,3-6,15H2,1-2H3.
What are the key properties of ethyl 4-(2-pyridin-4-yloxyhexoxy)benzoate?
ethyl 4-(2-pyridin-4-yloxyhexoxy)benzoate has a molecular weight of 343.42 g/mol, XLogP of 4.27, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-pyridin-4-yloxyhexoxy)benzoate is sourced from PubChem (CID 71422974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).