(4R)-2,6-dimethyl-4-(3-nitrophenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid

C24H22N2O6 — CID 102121500

About (4R)-2,6-dimethyl-4-(3-nitrophenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid

(4R)-2,6-dimethyl-4-(3-nitrophenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 102121500) has the molecular formula C24H22N2O6 and a molecular weight of 434.45 g/mol. Its IUPAC name is (4R)-2,6-dimethyl-4-(3-nitrophenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: (4R)-2,6-dimethyl-4-(3-nitrophenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid
• PubChem CID: 102121500
• Molecular Formula: C24H22N2O6
• Molecular Weight: 434.45 g/mol
• Exact Mass: 434.15
• IUPAC Name: (4R)-2,6-dimethyl-4-(3-nitrophenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid
• SMILES: CC1=C(C(=O)O)[C@@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OC/C=C/c2ccccc2)=C(C)N1
• InChI: InChI=1S/C24H22N2O6/c1-15-20(23(27)28)22(18-11-6-12-19(14-18)26(30)31)21(16(2)25-15)24(29)32-13-7-10-17-8-4-3-5-9-17/h3-12,14,22,25H,13H2,1-2H3,(H,27,28)/b10-7+/t22-/m1/s1
• InChIKey: ULEJCAREEWJVCF-HWWNHIDJSA-N
• XLogP: 4.17
• TPSA: 118.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.45
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 (4R)-2,6-dimethyl-4-(3-nitrophenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid?

The IUPAC name of (4R)-2,6-dimethyl-4-(3-nitrophenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid (CID 102121500) is (4R)-2,6-dimethyl-4-(3-nitrophenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid.

What is the SMILES notation for (4R)-2,6-dimethyl-4-(3-nitrophenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid?

The canonical SMILES for (4R)-2,6-dimethyl-4-(3-nitrophenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid is CC1=C(C(=O)O)[C@@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OC/C=C/c2ccccc2)=C(C)N1.

What is the InChIKey of (4R)-2,6-dimethyl-4-(3-nitrophenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid?

The InChIKey is ULEJCAREEWJVCF-HWWNHIDJSA-N. The full InChI is InChI=1S/C24H22N2O6/c1-15-20(23(27)28)22(18-11-6-12-19(14-18)26(30)31)21(16(2)25-15)24(29)32-13-7-10-17-8-4-3-5-9-17/h3-12,14,22,25H,13H2,1-2H3,(H,27,28)/b10-7+/t22-/m1/s1.

What are the key properties of (4R)-2,6-dimethyl-4-(3-nitrophenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid?

(4R)-2,6-dimethyl-4-(3-nitrophenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 434.45 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-2,6-dimethyl-4-(3-nitrophenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 102121500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).