2,6-dimethyl-4-(3-nitrophenyl)-5-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxycarbonyl)-1,4-dihydropyridine-3-carboxylic acid

C24H19F13N2O6 — CID 88617515

About 2,6-dimethyl-4-(3-nitrophenyl)-5-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxycarbonyl)-1,4-dihydropyridine-3-carboxylic acid

2,6-dimethyl-4-(3-nitrophenyl)-5-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxycarbonyl)-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 88617515) has the molecular formula C24H19F13N2O6 and a molecular weight of 678.40 g/mol. Its IUPAC name is 2,6-dimethyl-4-(3-nitrophenyl)-5-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxycarbonyl)-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2,6-dimethyl-4-(3-nitrophenyl)-5-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxycarbonyl)-1,4-dihydropyridine-3-carboxylic acid
• PubChem CID: 88617515
• Molecular Formula: C24H19F13N2O6
• Molecular Weight: 678.40 g/mol
• Exact Mass: 678.10
• IUPAC Name: 2,6-dimethyl-4-(3-nitrophenyl)-5-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxycarbonyl)-1,4-dihydropyridine-3-carboxylic acid
• SMILES: CC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C(C)N1
• InChI: InChI=1S/C24H19F13N2O6/c1-10-14(17(40)41)16(12-5-3-6-13(9-12)39(43)44)15(11(2)38-10)18(42)45-8-4-7-19(25,26)20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)37/h3,5-6,9,16,38H,4,7-8H2,1-2H3,(H,40,41)
• InChIKey: CHNMBPXEMVAJLM-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 118.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.40
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-(3-nitrophenyl)-5-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxycarbonyl)-1,4-dihydropyridine-3-carboxylic acid?

The IUPAC name of 2,6-dimethyl-4-(3-nitrophenyl)-5-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxycarbonyl)-1,4-dihydropyridine-3-carboxylic acid (CID 88617515) is 2,6-dimethyl-4-(3-nitrophenyl)-5-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxycarbonyl)-1,4-dihydropyridine-3-carboxylic acid.

What is the SMILES notation for 2,6-dimethyl-4-(3-nitrophenyl)-5-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxycarbonyl)-1,4-dihydropyridine-3-carboxylic acid?

The canonical SMILES for 2,6-dimethyl-4-(3-nitrophenyl)-5-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxycarbonyl)-1,4-dihydropyridine-3-carboxylic acid is CC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C(C)N1.

What is the InChIKey of 2,6-dimethyl-4-(3-nitrophenyl)-5-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxycarbonyl)-1,4-dihydropyridine-3-carboxylic acid?

The InChIKey is CHNMBPXEMVAJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F13N2O6/c1-10-14(17(40)41)16(12-5-3-6-13(9-12)39(43)44)15(11(2)38-10)18(42)45-8-4-7-19(25,26)20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)37/h3,5-6,9,16,38H,4,7-8H2,1-2H3,(H,40,41).

What are the key properties of 2,6-dimethyl-4-(3-nitrophenyl)-5-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxycarbonyl)-1,4-dihydropyridine-3-carboxylic acid?

2,6-dimethyl-4-(3-nitrophenyl)-5-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxycarbonyl)-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 678.40 g/mol, XLogP of 6.98, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dimethyl-4-(3-nitrophenyl)-5-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxycarbonyl)-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 88617515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).