ethyl 2-(3-cyano-2,4-dimethoxyphenyl)-6-methylpyridine-3-carboxylate

C18H18N2O4 — CID 68698543

IUPACethyl 2-(3-cyano-2,4-dimethoxyphenyl)-6-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C)nc1-c1ccc(OC)c(C#N)c1OC
InChIInChI=1S/C18H18N2O4/c1-5-24-18(21)13-7-6-11(2)20-16(13)12-8-9-15(22-3)14(10-19)17(12)23-4/h6-9H,5H2,1-4H3
InChIKeyFNGPAWJGRJPGEI-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.12
Rot. Bonds5

About ethyl 2-(3-cyano-2,4-dimethoxyphenyl)-6-methylpyridine-3-carboxylate

ethyl 2-(3-cyano-2,4-dimethoxyphenyl)-6-methylpyridine-3-carboxylate (PubChem CID 68698543) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is ethyl 2-(3-cyano-2,4-dimethoxyphenyl)-6-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-cyano-2,4-dimethoxyphenyl)-6-methylpyridine-3-carboxylate
PubChem CID68698543
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Nameethyl 2-(3-cyano-2,4-dimethoxyphenyl)-6-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C)nc1-c1ccc(OC)c(C#N)c1OC
InChIInChI=1S/C18H18N2O4/c1-5-24-18(21)13-7-6-11(2)20-16(13)12-8-9-15(22-3)14(10-19)17(12)23-4/h6-9H,5H2,1-4H3
InChIKeyFNGPAWJGRJPGEI-UHFFFAOYSA-N
XLogP3.12
TPSA81.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-cyano-2,4-dimethoxyphenyl)-6-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 2-(3-cyano-2,4-dimethoxyphenyl)-6-methylpyridine-3-carboxylate (CID 68698543) is ethyl 2-(3-cyano-2,4-dimethoxyphenyl)-6-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-(3-cyano-2,4-dimethoxyphenyl)-6-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 2-(3-cyano-2,4-dimethoxyphenyl)-6-methylpyridine-3-carboxylate is CCOC(=O)c1ccc(C)nc1-c1ccc(OC)c(C#N)c1OC.
What is the InChIKey of ethyl 2-(3-cyano-2,4-dimethoxyphenyl)-6-methylpyridine-3-carboxylate?
The InChIKey is FNGPAWJGRJPGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-5-24-18(21)13-7-6-11(2)20-16(13)12-8-9-15(22-3)14(10-19)17(12)23-4/h6-9H,5H2,1-4H3.
What are the key properties of ethyl 2-(3-cyano-2,4-dimethoxyphenyl)-6-methylpyridine-3-carboxylate?
ethyl 2-(3-cyano-2,4-dimethoxyphenyl)-6-methylpyridine-3-carboxylate has a molecular weight of 326.35 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-cyano-2,4-dimethoxyphenyl)-6-methylpyridine-3-carboxylate is sourced from PubChem (CID 68698543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).