3-phenylprop-2-enyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate

C28H27N3O4 — CID 67850930

About 3-phenylprop-2-enyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate

3-phenylprop-2-enyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 67850930) has the molecular formula C28H27N3O4 and a molecular weight of 469.54 g/mol. Its IUPAC name is 3-phenylprop-2-enyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

• Compound Name: 3-phenylprop-2-enyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate
• PubChem CID: 67850930
• Molecular Formula: C28H27N3O4
• Molecular Weight: 469.54 g/mol
• Exact Mass: 469.20
• IUPAC Name: 3-phenylprop-2-enyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate
• SMILES: CC1=CC(c2cccc([N+](=O)[O-])c2)C(C(=O)OCC=Cc2ccccc2)C(C)(c2cccnc2)N1
• InChI: InChI=1S/C28H27N3O4/c1-20-17-25(22-12-6-14-24(18-22)31(33)34)26(28(2,30-20)23-13-7-15-29-19-23)27(32)35-16-8-11-21-9-4-3-5-10-21/h3-15,17-19,25-26,30H,16H2,1-2H3
• InChIKey: SVDNDBVZEZTKQW-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 94.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.54
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
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 3-phenylprop-2-enyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate?

The IUPAC name of 3-phenylprop-2-enyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate (CID 67850930) is 3-phenylprop-2-enyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate.

What is the SMILES notation for 3-phenylprop-2-enyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate?

The canonical SMILES for 3-phenylprop-2-enyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate is CC1=CC(c2cccc([N+](=O)[O-])c2)C(C(=O)OCC=Cc2ccccc2)C(C)(c2cccnc2)N1.

What is the InChIKey of 3-phenylprop-2-enyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate?

The InChIKey is SVDNDBVZEZTKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4/c1-20-17-25(22-12-6-14-24(18-22)31(33)34)26(28(2,30-20)23-13-7-15-29-19-23)27(32)35-16-8-11-21-9-4-3-5-10-21/h3-15,17-19,25-26,30H,16H2,1-2H3.

What are the key properties of 3-phenylprop-2-enyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate?

3-phenylprop-2-enyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 469.54 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-phenylprop-2-enyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 67850930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).