5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-6-[(2-hydroxy-2-methyl-3-pyridin-2-ylpropoxy)methyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate

C27H30Cl2N2O6 — CID 54491771

About 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-6-[(2-hydroxy-2-methyl-3-pyridin-2-ylpropoxy)methyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate

5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-6-[(2-hydroxy-2-methyl-3-pyridin-2-ylpropoxy)methyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54491771) has the molecular formula C27H30Cl2N2O6 and a molecular weight of 549.45 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-6-[(2-hydroxy-2-methyl-3-pyridin-2-ylpropoxy)methyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-6-[(2-hydroxy-2-methyl-3-pyridin-2-ylpropoxy)methyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 54491771
• Molecular Formula: C27H30Cl2N2O6
• Molecular Weight: 549.45 g/mol
• Exact Mass: 548.15
• IUPAC Name: 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-6-[(2-hydroxy-2-methyl-3-pyridin-2-ylpropoxy)methyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCOC(=O)C1=C(COCC(C)(O)Cc2ccccn2)N=C(C)C(C(=O)OC)C1c1cccc(Cl)c1Cl
• InChI: InChI=1S/C27H30Cl2N2O6/c1-5-37-26(33)23-20(14-36-15-27(3,34)13-17-9-6-7-12-30-17)31-16(2)21(25(32)35-4)22(23)18-10-8-11-19(28)24(18)29/h6-12,21-22,34H,5,13-15H2,1-4H3
• InChIKey: XWFUTAWPLJCIOK-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 107.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.45
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-6-[(2-hydroxy-2-methyl-3-pyridin-2-ylpropoxy)methyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-6-[(2-hydroxy-2-methyl-3-pyridin-2-ylpropoxy)methyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate (CID 54491771) is 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-6-[(2-hydroxy-2-methyl-3-pyridin-2-ylpropoxy)methyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-6-[(2-hydroxy-2-methyl-3-pyridin-2-ylpropoxy)methyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-6-[(2-hydroxy-2-methyl-3-pyridin-2-ylpropoxy)methyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(COCC(C)(O)Cc2ccccn2)N=C(C)C(C(=O)OC)C1c1cccc(Cl)c1Cl.

What is the InChIKey of 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-6-[(2-hydroxy-2-methyl-3-pyridin-2-ylpropoxy)methyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is XWFUTAWPLJCIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N2O6/c1-5-37-26(33)23-20(14-36-15-27(3,34)13-17-9-6-7-12-30-17)31-16(2)21(25(32)35-4)22(23)18-10-8-11-19(28)24(18)29/h6-12,21-22,34H,5,13-15H2,1-4H3.

What are the key properties of 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-6-[(2-hydroxy-2-methyl-3-pyridin-2-ylpropoxy)methyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?

5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-6-[(2-hydroxy-2-methyl-3-pyridin-2-ylpropoxy)methyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 549.45 g/mol, XLogP of 4.56, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-6-[(2-hydroxy-2-methyl-3-pyridin-2-ylpropoxy)methyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54491771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).