[2-(3,4-dimethoxyphenyl)-2-oxoethyl] pyridine-2-carboxylate

C16H15NO5 — CID 7477217

IUPAC[2-(3,4-dimethoxyphenyl)-2-oxoethyl] pyridine-2-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)c2ccccn2)cc1OC
InChIInChI=1S/C16H15NO5/c1-20-14-7-6-11(9-15(14)21-2)13(18)10-22-16(19)12-5-3-4-8-17-12/h3-9H,10H2,1-2H3
InChIKeyBIXJMFKWDQZDBG-UHFFFAOYSA-N
MW301.30 g/mol
LogP2.14
Rot. Bonds6

About [2-(3,4-dimethoxyphenyl)-2-oxoethyl] pyridine-2-carboxylate

[2-(3,4-dimethoxyphenyl)-2-oxoethyl] pyridine-2-carboxylate (PubChem CID 7477217) has the molecular formula C16H15NO5 and a molecular weight of 301.30 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] pyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] pyridine-2-carboxylate
PubChem CID7477217
Molecular FormulaC16H15NO5
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] pyridine-2-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)c2ccccn2)cc1OC
InChIInChI=1S/C16H15NO5/c1-20-14-7-6-11(9-15(14)21-2)13(18)10-22-16(19)12-5-3-4-8-17-12/h3-9H,10H2,1-2H3
InChIKeyBIXJMFKWDQZDBG-UHFFFAOYSA-N
XLogP2.14
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] pyridine-2-carboxylate?
The IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] pyridine-2-carboxylate (CID 7477217) is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] pyridine-2-carboxylate.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] pyridine-2-carboxylate?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] pyridine-2-carboxylate is COc1ccc(C(=O)COC(=O)c2ccccn2)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] pyridine-2-carboxylate?
The InChIKey is BIXJMFKWDQZDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5/c1-20-14-7-6-11(9-15(14)21-2)13(18)10-22-16(19)12-5-3-4-8-17-12/h3-9H,10H2,1-2H3.
What are the key properties of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] pyridine-2-carboxylate?
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] pyridine-2-carboxylate has a molecular weight of 301.30 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] pyridine-2-carboxylate is sourced from PubChem (CID 7477217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).