2-propoxyethyl 5-[bis(2-methoxyethoxy)phosphoryl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

C25H37N2O10P — CID 13363727

About 2-propoxyethyl 5-[bis(2-methoxyethoxy)phosphoryl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

2-propoxyethyl 5-[bis(2-methoxyethoxy)phosphoryl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 13363727) has the molecular formula C25H37N2O10P and a molecular weight of 556.55 g/mol. Its IUPAC name is 2-propoxyethyl 5-[bis(2-methoxyethoxy)phosphoryl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: 2-propoxyethyl 5-[bis(2-methoxyethoxy)phosphoryl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 13363727
• Molecular Formula: C25H37N2O10P
• Molecular Weight: 556.55 g/mol
• Exact Mass: 556.22
• IUPAC Name: 2-propoxyethyl 5-[bis(2-methoxyethoxy)phosphoryl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
• SMILES: CCCOCCOC(=O)C1=C(C)NC(C)=C(P(=O)(OCCOC)OCCOC)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C25H37N2O10P/c1-6-10-34-13-14-35-25(28)22-18(2)26-19(3)24(23(22)20-8-7-9-21(17-20)27(29)30)38(31,36-15-11-32-4)37-16-12-33-5/h7-9,17,23,26H,6,10-16H2,1-5H3
• InChIKey: IMIULBVBKYGTMP-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 144.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.55
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-propoxyethyl 5-[bis(2-methoxyethoxy)phosphoryl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?

The IUPAC name of 2-propoxyethyl 5-[bis(2-methoxyethoxy)phosphoryl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (CID 13363727) is 2-propoxyethyl 5-[bis(2-methoxyethoxy)phosphoryl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.

What is the SMILES notation for 2-propoxyethyl 5-[bis(2-methoxyethoxy)phosphoryl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?

The canonical SMILES for 2-propoxyethyl 5-[bis(2-methoxyethoxy)phosphoryl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is CCCOCCOC(=O)C1=C(C)NC(C)=C(P(=O)(OCCOC)OCCOC)C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 2-propoxyethyl 5-[bis(2-methoxyethoxy)phosphoryl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?

The InChIKey is IMIULBVBKYGTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N2O10P/c1-6-10-34-13-14-35-25(28)22-18(2)26-19(3)24(23(22)20-8-7-9-21(17-20)27(29)30)38(31,36-15-11-32-4)37-16-12-33-5/h7-9,17,23,26H,6,10-16H2,1-5H3.

What are the key properties of 2-propoxyethyl 5-[bis(2-methoxyethoxy)phosphoryl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?

2-propoxyethyl 5-[bis(2-methoxyethoxy)phosphoryl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 556.55 g/mol, XLogP of 4.28, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-propoxyethyl 5-[bis(2-methoxyethoxy)phosphoryl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 13363727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).