[4-[(E)-3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate

C30H22F3NO7 — CID 139577142

About [4-[(E)-3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate

[4-[(E)-3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate (PubChem CID 139577142) has the molecular formula C30H22F3NO7 and a molecular weight of 565.50 g/mol. Its IUPAC name is [4-[(E)-3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate.

Molecular Properties

• Compound Name: [4-[(E)-3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
• PubChem CID: 139577142
• Molecular Formula: C30H22F3NO7
• Molecular Weight: 565.50 g/mol
• Exact Mass: 565.13
• IUPAC Name: [4-[(E)-3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
• SMILES: O=C(/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)F)cc2)cc1)Oc1ccc(N2C(=O)C=CC2=O)cc1
• InChI: InChI=1S/C30H22F3NO7/c31-30(32,33)18-1-19-39-23-11-5-21(6-12-23)29(38)41-25-9-2-20(3-10-25)4-17-28(37)40-24-13-7-22(8-14-24)34-26(35)15-16-27(34)36/h2-17H,1,18-19H2/b17-4+
• InChIKey: TUVZBKOFLUECEX-HAVNEIBRSA-N
• XLogP: 5.68
• TPSA: 99.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.50
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate?

The IUPAC name of [4-[(E)-3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate (CID 139577142) is [4-[(E)-3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate.

What is the SMILES notation for [4-[(E)-3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate?

The canonical SMILES for [4-[(E)-3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate is O=C(/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)F)cc2)cc1)Oc1ccc(N2C(=O)C=CC2=O)cc1.

What is the InChIKey of [4-[(E)-3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate?

The InChIKey is TUVZBKOFLUECEX-HAVNEIBRSA-N. The full InChI is InChI=1S/C30H22F3NO7/c31-30(32,33)18-1-19-39-23-11-5-21(6-12-23)29(38)41-25-9-2-20(3-10-25)4-17-28(37)40-24-13-7-22(8-14-24)34-26(35)15-16-27(34)36/h2-17H,1,18-19H2/b17-4+.

What are the key properties of [4-[(E)-3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate?

[4-[(E)-3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate has a molecular weight of 565.50 g/mol, XLogP of 5.68, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate is sourced from PubChem (CID 139577142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).