dimethyl 1-ethyl-4-(3-methylphenyl)-4H-pyridine-3,5-dicarboxylate

C18H21NO4 — CID 614266

IUPACdimethyl 1-ethyl-4-(3-methylphenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCN1C=C(C(=O)OC)C(c2cccc(C)c2)C(C(=O)OC)=C1
InChIInChI=1S/C18H21NO4/c1-5-19-10-14(17(20)22-3)16(15(11-19)18(21)23-4)13-8-6-7-12(2)9-13/h6-11,16H,5H2,1-4H3
InChIKeyPKVMOZGRNWBWHA-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.53
Rot. Bonds4

About dimethyl 1-ethyl-4-(3-methylphenyl)-4H-pyridine-3,5-dicarboxylate

dimethyl 1-ethyl-4-(3-methylphenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 614266) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is dimethyl 1-ethyl-4-(3-methylphenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-ethyl-4-(3-methylphenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID614266
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Namedimethyl 1-ethyl-4-(3-methylphenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCN1C=C(C(=O)OC)C(c2cccc(C)c2)C(C(=O)OC)=C1
InChIInChI=1S/C18H21NO4/c1-5-19-10-14(17(20)22-3)16(15(11-19)18(21)23-4)13-8-6-7-12(2)9-13/h6-11,16H,5H2,1-4H3
InChIKeyPKVMOZGRNWBWHA-UHFFFAOYSA-N
XLogP2.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-ethyl-4-(3-methylphenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 1-ethyl-4-(3-methylphenyl)-4H-pyridine-3,5-dicarboxylate (CID 614266) is dimethyl 1-ethyl-4-(3-methylphenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-ethyl-4-(3-methylphenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1-ethyl-4-(3-methylphenyl)-4H-pyridine-3,5-dicarboxylate is CCN1C=C(C(=O)OC)C(c2cccc(C)c2)C(C(=O)OC)=C1.
What is the InChIKey of dimethyl 1-ethyl-4-(3-methylphenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is PKVMOZGRNWBWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-5-19-10-14(17(20)22-3)16(15(11-19)18(21)23-4)13-8-6-7-12(2)9-13/h6-11,16H,5H2,1-4H3.
What are the key properties of dimethyl 1-ethyl-4-(3-methylphenyl)-4H-pyridine-3,5-dicarboxylate?
dimethyl 1-ethyl-4-(3-methylphenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 315.37 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-ethyl-4-(3-methylphenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 614266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).