[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate

C28H26ClFO3 — CID 2100522

About [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate

[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate (PubChem CID 2100522) has the molecular formula C28H26ClFO3 and a molecular weight of 464.96 g/mol. Its IUPAC name is [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate
• PubChem CID: 2100522
• Molecular Formula: C28H26ClFO3
• Molecular Weight: 464.96 g/mol
• Exact Mass: 464.16
• IUPAC Name: [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate
• SMILES: C[C@H](OC(=O)/C(=C/c1ccc(Cl)cc1)c1ccc(F)cc1)C(=O)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C28H26ClFO3/c1-18(26(31)21-7-11-22(12-8-21)28(2,3)4)33-27(32)25(20-9-15-24(30)16-10-20)17-19-5-13-23(29)14-6-19/h5-18H,1-4H3/b25-17+/t18-/m0/s1
• InChIKey: FERHZOKQUUUQMJ-WLXKGNRNSA-N
• XLogP: 7.13
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.96
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate?

The IUPAC name of [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate (CID 2100522) is [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate.

What is the SMILES notation for [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate?

The canonical SMILES for [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate is C[C@H](OC(=O)/C(=C/c1ccc(Cl)cc1)c1ccc(F)cc1)C(=O)c1ccc(C(C)(C)C)cc1.

What is the InChIKey of [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate?

The InChIKey is FERHZOKQUUUQMJ-WLXKGNRNSA-N. The full InChI is InChI=1S/C28H26ClFO3/c1-18(26(31)21-7-11-22(12-8-21)28(2,3)4)33-27(32)25(20-9-15-24(30)16-10-20)17-19-5-13-23(29)14-6-19/h5-18H,1-4H3/b25-17+/t18-/m0/s1.

What are the key properties of [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate?

[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate has a molecular weight of 464.96 g/mol, XLogP of 7.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 2100522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).