tert-butyl [[(E)-4-[3-(4-fluorophenyl)phenyl]but-3-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate

C26H32FNO5 — CID 139702312

About tert-butyl [[(E)-4-[3-(4-fluorophenyl)phenyl]but-3-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate

tert-butyl [[(E)-4-[3-(4-fluorophenyl)phenyl]but-3-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate (PubChem CID 139702312) has the molecular formula C26H32FNO5 and a molecular weight of 457.54 g/mol. Its IUPAC name is tert-butyl [[(E)-4-[3-(4-fluorophenyl)phenyl]but-3-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate.

Molecular Properties

• Compound Name: tert-butyl [[(E)-4-[3-(4-fluorophenyl)phenyl]but-3-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
• PubChem CID: 139702312
• Molecular Formula: C26H32FNO5
• Molecular Weight: 457.54 g/mol
• Exact Mass: 457.23
• IUPAC Name: tert-butyl [[(E)-4-[3-(4-fluorophenyl)phenyl]but-3-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
• SMILES: CC(/C=C/c1cccc(-c2ccc(F)cc2)c1)N(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C26H32FNO5/c1-18(28(23(29)31-25(2,3)4)33-24(30)32-26(5,6)7)11-12-19-9-8-10-21(17-19)20-13-15-22(27)16-14-20/h8-18H,1-7H3/b12-11+
• InChIKey: RWJKXKSVLKAGQE-VAWYXSNFSA-N
• XLogP: 7.00
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.54
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl [[(E)-4-[3-(4-fluorophenyl)phenyl]but-3-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?

The IUPAC name of tert-butyl [[(E)-4-[3-(4-fluorophenyl)phenyl]but-3-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate (CID 139702312) is tert-butyl [[(E)-4-[3-(4-fluorophenyl)phenyl]but-3-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate.

What is the SMILES notation for tert-butyl [[(E)-4-[3-(4-fluorophenyl)phenyl]but-3-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?

The canonical SMILES for tert-butyl [[(E)-4-[3-(4-fluorophenyl)phenyl]but-3-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate is CC(/C=C/c1cccc(-c2ccc(F)cc2)c1)N(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl [[(E)-4-[3-(4-fluorophenyl)phenyl]but-3-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?

The InChIKey is RWJKXKSVLKAGQE-VAWYXSNFSA-N. The full InChI is InChI=1S/C26H32FNO5/c1-18(28(23(29)31-25(2,3)4)33-24(30)32-26(5,6)7)11-12-19-9-8-10-21(17-19)20-13-15-22(27)16-14-20/h8-18H,1-7H3/b12-11+.

What are the key properties of tert-butyl [[(E)-4-[3-(4-fluorophenyl)phenyl]but-3-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?

tert-butyl [[(E)-4-[3-(4-fluorophenyl)phenyl]but-3-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate has a molecular weight of 457.54 g/mol, XLogP of 7.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [[(E)-4-[3-(4-fluorophenyl)phenyl]but-3-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate is sourced from PubChem (CID 139702312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).