4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-nitrophenyl]-2-methyl-6-(trifluoromethyl)-3,4-dihydropyridine-3,5-dicarboxylic acid

C28H30F3N3O9 — CID 67860375

About 4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-nitrophenyl]-2-methyl-6-(trifluoromethyl)-3,4-dihydropyridine-3,5-dicarboxylic acid

4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-nitrophenyl]-2-methyl-6-(trifluoromethyl)-3,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 67860375) has the molecular formula C28H30F3N3O9 and a molecular weight of 609.55 g/mol. Its IUPAC name is 4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-nitrophenyl]-2-methyl-6-(trifluoromethyl)-3,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-nitrophenyl]-2-methyl-6-(trifluoromethyl)-3,4-dihydropyridine-3,5-dicarboxylic acid
• PubChem CID: 67860375
• Molecular Formula: C28H30F3N3O9
• Molecular Weight: 609.55 g/mol
• Exact Mass: 609.19
• IUPAC Name: 4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-nitrophenyl]-2-methyl-6-(trifluoromethyl)-3,4-dihydropyridine-3,5-dicarboxylic acid
• SMILES: CC1=NC(C(F)(F)F)=C(C(=O)O)C(c2cc([N+](=O)[O-])ccc2OCCCCNCC(O)COc2ccccc2)C1C(=O)O
• InChI: InChI=1S/C28H30F3N3O9/c1-16-22(26(36)37)23(24(27(38)39)25(33-16)28(29,30)31)20-13-17(34(40)41)9-10-21(20)42-12-6-5-11-32-14-18(35)15-43-19-7-3-2-4-8-19/h2-4,7-10,13,18,22-23,32,35H,5-6,11-12,14-15H2,1H3,(H,36,37)(H,38,39)
• InChIKey: MPDPLGZHFNBVPZ-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 180.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.55
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-nitrophenyl]-2-methyl-6-(trifluoromethyl)-3,4-dihydropyridine-3,5-dicarboxylic acid?

The IUPAC name of 4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-nitrophenyl]-2-methyl-6-(trifluoromethyl)-3,4-dihydropyridine-3,5-dicarboxylic acid (CID 67860375) is 4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-nitrophenyl]-2-methyl-6-(trifluoromethyl)-3,4-dihydropyridine-3,5-dicarboxylic acid.

What is the SMILES notation for 4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-nitrophenyl]-2-methyl-6-(trifluoromethyl)-3,4-dihydropyridine-3,5-dicarboxylic acid?

The canonical SMILES for 4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-nitrophenyl]-2-methyl-6-(trifluoromethyl)-3,4-dihydropyridine-3,5-dicarboxylic acid is CC1=NC(C(F)(F)F)=C(C(=O)O)C(c2cc([N+](=O)[O-])ccc2OCCCCNCC(O)COc2ccccc2)C1C(=O)O.

What is the InChIKey of 4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-nitrophenyl]-2-methyl-6-(trifluoromethyl)-3,4-dihydropyridine-3,5-dicarboxylic acid?

The InChIKey is MPDPLGZHFNBVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N3O9/c1-16-22(26(36)37)23(24(27(38)39)25(33-16)28(29,30)31)20-13-17(34(40)41)9-10-21(20)42-12-6-5-11-32-14-18(35)15-43-19-7-3-2-4-8-19/h2-4,7-10,13,18,22-23,32,35H,5-6,11-12,14-15H2,1H3,(H,36,37)(H,38,39).

What are the key properties of 4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-nitrophenyl]-2-methyl-6-(trifluoromethyl)-3,4-dihydropyridine-3,5-dicarboxylic acid?

4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-nitrophenyl]-2-methyl-6-(trifluoromethyl)-3,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 609.55 g/mol, XLogP of 3.94, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-nitrophenyl]-2-methyl-6-(trifluoromethyl)-3,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 67860375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).