dimethyl 1-(2-methoxyethyl)-4-(4-propoxyphenyl)-4H-pyridine-3,5-dicarboxylate

C21H27NO6 — CID 2172352

IUPACdimethyl 1-(2-methoxyethyl)-4-(4-propoxyphenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCCOc1ccc(C2C(C(=O)OC)=CN(CCOC)C=C2C(=O)OC)cc1
InChIInChI=1S/C21H27NO6/c1-5-11-28-16-8-6-15(7-9-16)19-17(20(23)26-3)13-22(10-12-25-2)14-18(19)21(24)27-4/h6-9,13-14,19H,5,10-12H2,1-4H3
InChIKeyXKSZUJVLXLFQJO-UHFFFAOYSA-N
MW389.45 g/mol
LogP2.63
Rot. Bonds9

About dimethyl 1-(2-methoxyethyl)-4-(4-propoxyphenyl)-4H-pyridine-3,5-dicarboxylate

dimethyl 1-(2-methoxyethyl)-4-(4-propoxyphenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 2172352) has the molecular formula C21H27NO6 and a molecular weight of 389.45 g/mol. Its IUPAC name is dimethyl 1-(2-methoxyethyl)-4-(4-propoxyphenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(2-methoxyethyl)-4-(4-propoxyphenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID2172352
Molecular FormulaC21H27NO6
Molecular Weight389.45 g/mol
Exact Mass389.18
IUPAC Namedimethyl 1-(2-methoxyethyl)-4-(4-propoxyphenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCCOc1ccc(C2C(C(=O)OC)=CN(CCOC)C=C2C(=O)OC)cc1
InChIInChI=1S/C21H27NO6/c1-5-11-28-16-8-6-15(7-9-16)19-17(20(23)26-3)13-22(10-12-25-2)14-18(19)21(24)27-4/h6-9,13-14,19H,5,10-12H2,1-4H3
InChIKeyXKSZUJVLXLFQJO-UHFFFAOYSA-N
XLogP2.63
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(2-methoxyethyl)-4-(4-propoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 1-(2-methoxyethyl)-4-(4-propoxyphenyl)-4H-pyridine-3,5-dicarboxylate (CID 2172352) is dimethyl 1-(2-methoxyethyl)-4-(4-propoxyphenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-(2-methoxyethyl)-4-(4-propoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1-(2-methoxyethyl)-4-(4-propoxyphenyl)-4H-pyridine-3,5-dicarboxylate is CCCOc1ccc(C2C(C(=O)OC)=CN(CCOC)C=C2C(=O)OC)cc1.
What is the InChIKey of dimethyl 1-(2-methoxyethyl)-4-(4-propoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is XKSZUJVLXLFQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO6/c1-5-11-28-16-8-6-15(7-9-16)19-17(20(23)26-3)13-22(10-12-25-2)14-18(19)21(24)27-4/h6-9,13-14,19H,5,10-12H2,1-4H3.
What are the key properties of dimethyl 1-(2-methoxyethyl)-4-(4-propoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
dimethyl 1-(2-methoxyethyl)-4-(4-propoxyphenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 389.45 g/mol, XLogP of 2.63, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(2-methoxyethyl)-4-(4-propoxyphenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 2172352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).