[(2Z)-2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)propanoate

C28H21F5O5 — CID 110274044

About [(2Z)-2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)propanoate

[(2Z)-2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)propanoate (PubChem CID 110274044) has the molecular formula C28H21F5O5 and a molecular weight of 532.46 g/mol. Its IUPAC name is [(2Z)-2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)propanoate.

Molecular Properties

• Compound Name: [(2Z)-2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)propanoate
• PubChem CID: 110274044
• Molecular Formula: C28H21F5O5
• Molecular Weight: 532.46 g/mol
• Exact Mass: 532.13
• IUPAC Name: [(2Z)-2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)propanoate
• SMILES: CC(Oc1c(F)c(F)c(F)c(F)c1F)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(C(C)(C)C)cc1)C2=O
• InChI: InChI=1S/C28H21F5O5/c1-13(36-26-23(32)21(30)20(29)22(31)24(26)33)27(35)37-16-9-10-17-18(12-16)38-19(25(17)34)11-14-5-7-15(8-6-14)28(2,3)4/h5-13H,1-4H3/b19-11-
• InChIKey: GMPJGPVZMIGEDA-ODLFYWEKSA-N
• XLogP: 6.67
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.46
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)propanoate?

The IUPAC name of [(2Z)-2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)propanoate (CID 110274044) is [(2Z)-2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)propanoate.

What is the SMILES notation for [(2Z)-2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)propanoate?

The canonical SMILES for [(2Z)-2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)propanoate is CC(Oc1c(F)c(F)c(F)c(F)c1F)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(C(C)(C)C)cc1)C2=O.

What is the InChIKey of [(2Z)-2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)propanoate?

The InChIKey is GMPJGPVZMIGEDA-ODLFYWEKSA-N. The full InChI is InChI=1S/C28H21F5O5/c1-13(36-26-23(32)21(30)20(29)22(31)24(26)33)27(35)37-16-9-10-17-18(12-16)38-19(25(17)34)11-14-5-7-15(8-6-14)28(2,3)4/h5-13H,1-4H3/b19-11-.

What are the key properties of [(2Z)-2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)propanoate?

[(2Z)-2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)propanoate has a molecular weight of 532.46 g/mol, XLogP of 6.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2Z)-2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)propanoate is sourced from PubChem (CID 110274044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).