ethyl 5-(3,4,5-trimethoxyphenyl)pyridine-3-carboxylate

C17H19NO5 — CID 22557861

IUPACethyl 5-(3,4,5-trimethoxyphenyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C17H19NO5/c1-5-23-17(19)13-6-12(9-18-10-13)11-7-14(20-2)16(22-4)15(8-11)21-3/h6-10H,5H2,1-4H3
InChIKeyBRQKCIDXEIXJKI-UHFFFAOYSA-N
MW317.34 g/mol
LogP2.95
Rot. Bonds6

About ethyl 5-(3,4,5-trimethoxyphenyl)pyridine-3-carboxylate

ethyl 5-(3,4,5-trimethoxyphenyl)pyridine-3-carboxylate (PubChem CID 22557861) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is ethyl 5-(3,4,5-trimethoxyphenyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3,4,5-trimethoxyphenyl)pyridine-3-carboxylate
PubChem CID22557861
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Nameethyl 5-(3,4,5-trimethoxyphenyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C17H19NO5/c1-5-23-17(19)13-6-12(9-18-10-13)11-7-14(20-2)16(22-4)15(8-11)21-3/h6-10H,5H2,1-4H3
InChIKeyBRQKCIDXEIXJKI-UHFFFAOYSA-N
XLogP2.95
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,4,5-trimethoxyphenyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 5-(3,4,5-trimethoxyphenyl)pyridine-3-carboxylate (CID 22557861) is ethyl 5-(3,4,5-trimethoxyphenyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-(3,4,5-trimethoxyphenyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-(3,4,5-trimethoxyphenyl)pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2cc(OC)c(OC)c(OC)c2)c1.
What is the InChIKey of ethyl 5-(3,4,5-trimethoxyphenyl)pyridine-3-carboxylate?
The InChIKey is BRQKCIDXEIXJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5/c1-5-23-17(19)13-6-12(9-18-10-13)11-7-14(20-2)16(22-4)15(8-11)21-3/h6-10H,5H2,1-4H3.
What are the key properties of ethyl 5-(3,4,5-trimethoxyphenyl)pyridine-3-carboxylate?
ethyl 5-(3,4,5-trimethoxyphenyl)pyridine-3-carboxylate has a molecular weight of 317.34 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3,4,5-trimethoxyphenyl)pyridine-3-carboxylate is sourced from PubChem (CID 22557861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).