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

C19H23NO4 — CID 71372574

IUPACethyl 4-[2-[(6-methyl-3-pyridinyl)oxy]butoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC(CC)Oc2ccc(C)nc2)cc1
InChIInChI=1S/C19H23NO4/c1-4-16(24-18-9-6-14(3)20-12-18)13-23-17-10-7-15(8-11-17)19(21)22-5-2/h6-12,16H,4-5,13H2,1-3H3
InChIKeyJHCYJYNSSVBFDD-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.80
Rot. Bonds8

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

ethyl 4-[2-[(6-methyl-3-pyridinyl)oxy]butoxy]benzoate (PubChem CID 71372574) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is ethyl 4-[2-[(6-methyl-3-pyridinyl)oxy]butoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[(6-methyl-3-pyridinyl)oxy]butoxy]benzoate
PubChem CID71372574
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Nameethyl 4-[2-[(6-methyl-3-pyridinyl)oxy]butoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC(CC)Oc2ccc(C)nc2)cc1
InChIInChI=1S/C19H23NO4/c1-4-16(24-18-9-6-14(3)20-12-18)13-23-17-10-7-15(8-11-17)19(21)22-5-2/h6-12,16H,4-5,13H2,1-3H3
InChIKeyJHCYJYNSSVBFDD-UHFFFAOYSA-N
XLogP3.80
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.80
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]butoxy]benzoate?
The IUPAC name of ethyl 4-[2-[(6-methyl-3-pyridinyl)oxy]butoxy]benzoate (CID 71372574) is ethyl 4-[2-[(6-methyl-3-pyridinyl)oxy]butoxy]benzoate.
What is the SMILES notation for ethyl 4-[2-[(6-methyl-3-pyridinyl)oxy]butoxy]benzoate?
The canonical SMILES for ethyl 4-[2-[(6-methyl-3-pyridinyl)oxy]butoxy]benzoate is CCOC(=O)c1ccc(OCC(CC)Oc2ccc(C)nc2)cc1.
What is the InChIKey of ethyl 4-[2-[(6-methyl-3-pyridinyl)oxy]butoxy]benzoate?
The InChIKey is JHCYJYNSSVBFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c1-4-16(24-18-9-6-14(3)20-12-18)13-23-17-10-7-15(8-11-17)19(21)22-5-2/h6-12,16H,4-5,13H2,1-3H3.
What are the key properties of ethyl 4-[2-[(6-methyl-3-pyridinyl)oxy]butoxy]benzoate?
ethyl 4-[2-[(6-methyl-3-pyridinyl)oxy]butoxy]benzoate has a molecular weight of 329.40 g/mol, XLogP of 3.80, 8 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]butoxy]benzoate is sourced from PubChem (CID 71372574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).