dimethyl 4-[2-[(Z)-1-[(2-hydroxy-3-phenoxypropyl)amino]but-2-enoxy]-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C30H35N3O9 — CID 70420057

About dimethyl 4-[2-[(Z)-1-[(2-hydroxy-3-phenoxypropyl)amino]but-2-enoxy]-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 4-[2-[(Z)-1-[(2-hydroxy-3-phenoxypropyl)amino]but-2-enoxy]-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70420057) has the molecular formula C30H35N3O9 and a molecular weight of 581.62 g/mol. Its IUPAC name is dimethyl 4-[2-[(Z)-1-[(2-hydroxy-3-phenoxypropyl)amino]but-2-enoxy]-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 4-[2-[(Z)-1-[(2-hydroxy-3-phenoxypropyl)amino]but-2-enoxy]-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 70420057
• Molecular Formula: C30H35N3O9
• Molecular Weight: 581.62 g/mol
• Exact Mass: 581.24
• IUPAC Name: dimethyl 4-[2-[(Z)-1-[(2-hydroxy-3-phenoxypropyl)amino]but-2-enoxy]-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: C/C=C\C(NCC(O)COc1ccccc1)Oc1ccc([N+](=O)[O-])cc1C1C(C(=O)OC)=C(C)NC(C)=C1C(=O)OC
• InChI: InChI=1S/C30H35N3O9/c1-6-10-25(31-16-21(34)17-41-22-11-8-7-9-12-22)42-24-14-13-20(33(37)38)15-23(24)28-26(29(35)39-4)18(2)32-19(3)27(28)30(36)40-5/h6-15,21,25,28,31-32,34H,16-17H2,1-5H3/b10-6-
• InChIKey: FPJZREPTHZRCRI-POHAHGRESA-N
• XLogP: 3.49
• TPSA: 158.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.62
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(Z)-1-[(2-hydroxy-3-phenoxypropyl)amino]but-2-enoxy]-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of dimethyl 4-[2-[(Z)-1-[(2-hydroxy-3-phenoxypropyl)amino]but-2-enoxy]-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 70420057) is dimethyl 4-[2-[(Z)-1-[(2-hydroxy-3-phenoxypropyl)amino]but-2-enoxy]-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for dimethyl 4-[2-[(Z)-1-[(2-hydroxy-3-phenoxypropyl)amino]but-2-enoxy]-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for dimethyl 4-[2-[(Z)-1-[(2-hydroxy-3-phenoxypropyl)amino]but-2-enoxy]-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is C/C=C\C(NCC(O)COc1ccccc1)Oc1ccc([N+](=O)[O-])cc1C1C(C(=O)OC)=C(C)NC(C)=C1C(=O)OC.

What is the InChIKey of dimethyl 4-[2-[(Z)-1-[(2-hydroxy-3-phenoxypropyl)amino]but-2-enoxy]-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is FPJZREPTHZRCRI-POHAHGRESA-N. The full InChI is InChI=1S/C30H35N3O9/c1-6-10-25(31-16-21(34)17-41-22-11-8-7-9-12-22)42-24-14-13-20(33(37)38)15-23(24)28-26(29(35)39-4)18(2)32-19(3)27(28)30(36)40-5/h6-15,21,25,28,31-32,34H,16-17H2,1-5H3/b10-6-.

What are the key properties of dimethyl 4-[2-[(Z)-1-[(2-hydroxy-3-phenoxypropyl)amino]but-2-enoxy]-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?

dimethyl 4-[2-[(Z)-1-[(2-hydroxy-3-phenoxypropyl)amino]but-2-enoxy]-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 581.62 g/mol, XLogP of 3.49, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 4-[2-[(Z)-1-[(2-hydroxy-3-phenoxypropyl)amino]but-2-enoxy]-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70420057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).