tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-2-methyl-3-(oxomethylidene)-1-benzofuran-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C26H25ClFNO4 — CID 166095098

About tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-2-methyl-3-(oxomethylidene)-1-benzofuran-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-2-methyl-3-(oxomethylidene)-1-benzofuran-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 166095098) has the molecular formula C26H25ClFNO4 and a molecular weight of 469.94 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-2-methyl-3-(oxomethylidene)-1-benzofuran-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-2-methyl-3-(oxomethylidene)-1-benzofuran-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 166095098
• Molecular Formula: C26H25ClFNO4
• Molecular Weight: 469.94 g/mol
• Exact Mass: 469.15
• IUPAC Name: tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-2-methyl-3-(oxomethylidene)-1-benzofuran-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC=C(c2cccc3c2OC(C)(c2ccc(Cl)cc2F)C3=C=O)CC1
• InChI: InChI=1S/C26H25ClFNO4/c1-25(2,3)33-24(31)29-12-10-16(11-13-29)18-6-5-7-19-21(15-30)26(4,32-23(18)19)20-9-8-17(27)14-22(20)28/h5-10,14H,11-13H2,1-4H3
• InChIKey: IPIJUOKQPYGNGP-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.94
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ketene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-2-methyl-3-(oxomethylidene)-1-benzofuran-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-2-methyl-3-(oxomethylidene)-1-benzofuran-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 166095098) is tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-2-methyl-3-(oxomethylidene)-1-benzofuran-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-2-methyl-3-(oxomethylidene)-1-benzofuran-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-2-methyl-3-(oxomethylidene)-1-benzofuran-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2cccc3c2OC(C)(c2ccc(Cl)cc2F)C3=C=O)CC1.

What is the InChIKey of tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-2-methyl-3-(oxomethylidene)-1-benzofuran-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is IPIJUOKQPYGNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFNO4/c1-25(2,3)33-24(31)29-12-10-16(11-13-29)18-6-5-7-19-21(15-30)26(4,32-23(18)19)20-9-8-17(27)14-22(20)28/h5-10,14H,11-13H2,1-4H3.

What are the key properties of tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-2-methyl-3-(oxomethylidene)-1-benzofuran-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-2-methyl-3-(oxomethylidene)-1-benzofuran-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 469.94 g/mol, XLogP of 6.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-2-methyl-3-(oxomethylidene)-1-benzofuran-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 166095098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).