ethyl 4-(1-ethoxycarbonyl-4-pyridinylidene)-3-methylpyridine-1-carboxylate

C17H20N2O4 — CID 70400076

IUPACethyl 4-(1-ethoxycarbonyl-4-pyridinylidene)-3-methylpyridine-1-carboxylate
SMILESCCOC(=O)N1C=CC(=C2C=CN(C(=O)OCC)C=C2C)C=C1
InChIInChI=1S/C17H20N2O4/c1-4-22-16(20)18-9-6-14(7-10-18)15-8-11-19(12-13(15)3)17(21)23-5-2/h6-12H,4-5H2,1-3H3
InChIKeyHCCONUHEKSXHSY-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.67
Rot. Bonds2

About ethyl 4-(1-ethoxycarbonyl-4-pyridinylidene)-3-methylpyridine-1-carboxylate

ethyl 4-(1-ethoxycarbonyl-4-pyridinylidene)-3-methylpyridine-1-carboxylate (PubChem CID 70400076) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is ethyl 4-(1-ethoxycarbonyl-4-pyridinylidene)-3-methylpyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1-ethoxycarbonyl-4-pyridinylidene)-3-methylpyridine-1-carboxylate
PubChem CID70400076
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Nameethyl 4-(1-ethoxycarbonyl-4-pyridinylidene)-3-methylpyridine-1-carboxylate
SMILESCCOC(=O)N1C=CC(=C2C=CN(C(=O)OCC)C=C2C)C=C1
InChIInChI=1S/C17H20N2O4/c1-4-22-16(20)18-9-6-14(7-10-18)15-8-11-19(12-13(15)3)17(21)23-5-2/h6-12H,4-5H2,1-3H3
InChIKeyHCCONUHEKSXHSY-UHFFFAOYSA-N
XLogP3.67
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-(1-ethoxycarbonyl-4-pyridinylidene)-3-methylpyridine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-ethoxycarbonyl-4-pyridinylidene)-3-methylpyridine-1-carboxylate?
The IUPAC name of ethyl 4-(1-ethoxycarbonyl-4-pyridinylidene)-3-methylpyridine-1-carboxylate (CID 70400076) is ethyl 4-(1-ethoxycarbonyl-4-pyridinylidene)-3-methylpyridine-1-carboxylate.
What is the SMILES notation for ethyl 4-(1-ethoxycarbonyl-4-pyridinylidene)-3-methylpyridine-1-carboxylate?
The canonical SMILES for ethyl 4-(1-ethoxycarbonyl-4-pyridinylidene)-3-methylpyridine-1-carboxylate is CCOC(=O)N1C=CC(=C2C=CN(C(=O)OCC)C=C2C)C=C1.
What is the InChIKey of ethyl 4-(1-ethoxycarbonyl-4-pyridinylidene)-3-methylpyridine-1-carboxylate?
The InChIKey is HCCONUHEKSXHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-4-22-16(20)18-9-6-14(7-10-18)15-8-11-19(12-13(15)3)17(21)23-5-2/h6-12H,4-5H2,1-3H3.
What are the key properties of ethyl 4-(1-ethoxycarbonyl-4-pyridinylidene)-3-methylpyridine-1-carboxylate?
ethyl 4-(1-ethoxycarbonyl-4-pyridinylidene)-3-methylpyridine-1-carboxylate has a molecular weight of 316.36 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-ethoxycarbonyl-4-pyridinylidene)-3-methylpyridine-1-carboxylate is sourced from PubChem (CID 70400076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).