dimethyl 4-[2-[4-[[2-(4-hydroxyphenyl)acetyl]amino]butoxy]-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C29H33N3O9 — CID 70472833

About dimethyl 4-[2-[4-[[2-(4-hydroxyphenyl)acetyl]amino]butoxy]-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 4-[2-[4-[[2-(4-hydroxyphenyl)acetyl]amino]butoxy]-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70472833) has the molecular formula C29H33N3O9 and a molecular weight of 567.60 g/mol. Its IUPAC name is dimethyl 4-[2-[4-[[2-(4-hydroxyphenyl)acetyl]amino]butoxy]-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 4-[2-[4-[[2-(4-hydroxyphenyl)acetyl]amino]butoxy]-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 70472833
• Molecular Formula: C29H33N3O9
• Molecular Weight: 567.60 g/mol
• Exact Mass: 567.22
• IUPAC Name: dimethyl 4-[2-[4-[[2-(4-hydroxyphenyl)acetyl]amino]butoxy]-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc([N+](=O)[O-])ccc1OCCCCNC(=O)Cc1ccc(O)cc1
• InChI: InChI=1S/C29H33N3O9/c1-17-25(28(35)39-3)27(26(18(2)31-17)29(36)40-4)22-16-20(32(37)38)9-12-23(22)41-14-6-5-13-30-24(34)15-19-7-10-21(33)11-8-19/h7-12,16,27,31,33H,5-6,13-15H2,1-4H3,(H,30,34)
• InChIKey: ZEOIWOLWRPFVHE-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 166.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.60
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[2-[4-[[2-(4-hydroxyphenyl)acetyl]amino]butoxy]-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of dimethyl 4-[2-[4-[[2-(4-hydroxyphenyl)acetyl]amino]butoxy]-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 70472833) is dimethyl 4-[2-[4-[[2-(4-hydroxyphenyl)acetyl]amino]butoxy]-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for dimethyl 4-[2-[4-[[2-(4-hydroxyphenyl)acetyl]amino]butoxy]-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for dimethyl 4-[2-[4-[[2-(4-hydroxyphenyl)acetyl]amino]butoxy]-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc([N+](=O)[O-])ccc1OCCCCNC(=O)Cc1ccc(O)cc1.

What is the InChIKey of dimethyl 4-[2-[4-[[2-(4-hydroxyphenyl)acetyl]amino]butoxy]-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is ZEOIWOLWRPFVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O9/c1-17-25(28(35)39-3)27(26(18(2)31-17)29(36)40-4)22-16-20(32(37)38)9-12-23(22)41-14-6-5-13-30-24(34)15-19-7-10-21(33)11-8-19/h7-12,16,27,31,33H,5-6,13-15H2,1-4H3,(H,30,34).

What are the key properties of dimethyl 4-[2-[4-[[2-(4-hydroxyphenyl)acetyl]amino]butoxy]-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?

dimethyl 4-[2-[4-[[2-(4-hydroxyphenyl)acetyl]amino]butoxy]-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 567.60 g/mol, XLogP of 3.40, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 4-[2-[4-[[2-(4-hydroxyphenyl)acetyl]amino]butoxy]-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70472833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).