[4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenyl] pyridine-2-carboxylate

C24H25NO6 — CID 171358569

IUPAC[4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenyl] pyridine-2-carboxylate
SMILESCOc1ccc(CCc2cc(OC)c(OC(=O)c3ccccn3)c(OC)c2)cc1OC
InChIInChI=1S/C24H25NO6/c1-27-19-11-10-16(13-20(19)28-2)8-9-17-14-21(29-3)23(22(15-17)30-4)31-24(26)18-7-5-6-12-25-18/h5-7,10-15H,8-9H2,1-4H3
InChIKeyOABCGUSTZNHRLK-UHFFFAOYSA-N
MW423.47 g/mol
LogP4.12
Rot. Bonds9

About [4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenyl] pyridine-2-carboxylate

[4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenyl] pyridine-2-carboxylate (PubChem CID 171358569) has the molecular formula C24H25NO6 and a molecular weight of 423.47 g/mol. Its IUPAC name is [4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenyl] pyridine-2-carboxylate.

Molecular Properties

Compound Name[4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenyl] pyridine-2-carboxylate
PubChem CID171358569
Molecular FormulaC24H25NO6
Molecular Weight423.47 g/mol
Exact Mass423.17
IUPAC Name[4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenyl] pyridine-2-carboxylate
SMILESCOc1ccc(CCc2cc(OC)c(OC(=O)c3ccccn3)c(OC)c2)cc1OC
InChIInChI=1S/C24H25NO6/c1-27-19-11-10-16(13-20(19)28-2)8-9-17-14-21(29-3)23(22(15-17)30-4)31-24(26)18-7-5-6-12-25-18/h5-7,10-15H,8-9H2,1-4H3
InChIKeyOABCGUSTZNHRLK-UHFFFAOYSA-N
XLogP4.12
TPSA76.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenyl] pyridine-2-carboxylate?
The IUPAC name of [4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenyl] pyridine-2-carboxylate (CID 171358569) is [4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenyl] pyridine-2-carboxylate.
What is the SMILES notation for [4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenyl] pyridine-2-carboxylate?
The canonical SMILES for [4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenyl] pyridine-2-carboxylate is COc1ccc(CCc2cc(OC)c(OC(=O)c3ccccn3)c(OC)c2)cc1OC.
What is the InChIKey of [4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenyl] pyridine-2-carboxylate?
The InChIKey is OABCGUSTZNHRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO6/c1-27-19-11-10-16(13-20(19)28-2)8-9-17-14-21(29-3)23(22(15-17)30-4)31-24(26)18-7-5-6-12-25-18/h5-7,10-15H,8-9H2,1-4H3.
What are the key properties of [4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenyl] pyridine-2-carboxylate?
[4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenyl] pyridine-2-carboxylate has a molecular weight of 423.47 g/mol, XLogP of 4.12, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenyl] pyridine-2-carboxylate is sourced from PubChem (CID 171358569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).