2-methoxyethanol;[(E)-3-pyridin-4-ylprop-2-enyl] 5-hydroxy-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;tungsten

C25H29N3O7W — CID 163290661

About 2-methoxyethanol;[(E)-3-pyridin-4-ylprop-2-enyl] 5-hydroxy-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;tungsten

2-methoxyethanol;[(E)-3-pyridin-4-ylprop-2-enyl] 5-hydroxy-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;tungsten (PubChem CID 163290661) has the molecular formula C25H29N3O7W and a molecular weight of 667.36 g/mol. Its IUPAC name is 2-methoxyethanol;[(E)-3-pyridin-4-ylprop-2-enyl] 5-hydroxy-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;tungsten.

Molecular Properties

• Compound Name: 2-methoxyethanol;[(E)-3-pyridin-4-ylprop-2-enyl] 5-hydroxy-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;tungsten
• PubChem CID: 163290661
• Molecular Formula: C25H29N3O7W
• Molecular Weight: 667.36 g/mol
• Exact Mass: 667.15
• IUPAC Name: 2-methoxyethanol;[(E)-3-pyridin-4-ylprop-2-enyl] 5-hydroxy-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;tungsten
• SMILES: CC1=C(O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC/C=C/c2ccncc2)=C(C)N1.COCCO.[W]
• InChI: InChI=1S/C22H21N3O5.C3H8O2.W/c1-14-19(22(27)30-12-4-5-16-8-10-23-11-9-16)20(21(26)15(2)24-14)17-6-3-7-18(13-17)25(28)29;1-5-3-2-4;/h3-11,13,20,24,26H,12H2,1-2H3;4H,2-3H2,1H3;/b5-4+
• InChIKey: LWHBEIQRGROSAN-SFKRKKMESA-N
• XLogP: 3.62
• TPSA: 144.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.36
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethanol;[(E)-3-pyridin-4-ylprop-2-enyl] 5-hydroxy-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;tungsten?

The IUPAC name of 2-methoxyethanol;[(E)-3-pyridin-4-ylprop-2-enyl] 5-hydroxy-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;tungsten (CID 163290661) is 2-methoxyethanol;[(E)-3-pyridin-4-ylprop-2-enyl] 5-hydroxy-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;tungsten.

What is the SMILES notation for 2-methoxyethanol;[(E)-3-pyridin-4-ylprop-2-enyl] 5-hydroxy-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;tungsten?

The canonical SMILES for 2-methoxyethanol;[(E)-3-pyridin-4-ylprop-2-enyl] 5-hydroxy-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;tungsten is CC1=C(O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC/C=C/c2ccncc2)=C(C)N1.COCCO.[W].

What is the InChIKey of 2-methoxyethanol;[(E)-3-pyridin-4-ylprop-2-enyl] 5-hydroxy-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;tungsten?

The InChIKey is LWHBEIQRGROSAN-SFKRKKMESA-N. The full InChI is InChI=1S/C22H21N3O5.C3H8O2.W/c1-14-19(22(27)30-12-4-5-16-8-10-23-11-9-16)20(21(26)15(2)24-14)17-6-3-7-18(13-17)25(28)29;1-5-3-2-4;/h3-11,13,20,24,26H,12H2,1-2H3;4H,2-3H2,1H3;/b5-4+;;.

What are the key properties of 2-methoxyethanol;[(E)-3-pyridin-4-ylprop-2-enyl] 5-hydroxy-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;tungsten?

2-methoxyethanol;[(E)-3-pyridin-4-ylprop-2-enyl] 5-hydroxy-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;tungsten has a molecular weight of 667.36 g/mol, XLogP of 3.62, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethanol;[(E)-3-pyridin-4-ylprop-2-enyl] 5-hydroxy-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;tungsten is sourced from PubChem (CID 163290661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).