[4-[4-[(E)-3-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]phenoxy]-3-oxoprop-1-enyl]phenoxy]carbonylphenyl] 4-(2,2,2-trifluoroethoxy)benzoate

C36H26F3NO9 — CID 146209635

About [4-[4-[(E)-3-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]phenoxy]-3-oxoprop-1-enyl]phenoxy]carbonylphenyl] 4-(2,2,2-trifluoroethoxy)benzoate

[4-[4-[(E)-3-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]phenoxy]-3-oxoprop-1-enyl]phenoxy]carbonylphenyl] 4-(2,2,2-trifluoroethoxy)benzoate (PubChem CID 146209635) has the molecular formula C36H26F3NO9 and a molecular weight of 673.60 g/mol. Its IUPAC name is [4-[4-[(E)-3-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]phenoxy]-3-oxoprop-1-enyl]phenoxy]carbonylphenyl] 4-(2,2,2-trifluoroethoxy)benzoate.

Molecular Properties

• Compound Name: [4-[4-[(E)-3-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]phenoxy]-3-oxoprop-1-enyl]phenoxy]carbonylphenyl] 4-(2,2,2-trifluoroethoxy)benzoate
• PubChem CID: 146209635
• Molecular Formula: C36H26F3NO9
• Molecular Weight: 673.60 g/mol
• Exact Mass: 673.16
• IUPAC Name: [4-[4-[(E)-3-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]phenoxy]-3-oxoprop-1-enyl]phenoxy]carbonylphenyl] 4-(2,2,2-trifluoroethoxy)benzoate
• SMILES: CN(C(=O)/C=C\C=O)c1ccc(OC(=O)/C=C/c2ccc(OC(=O)c3ccc(OC(=O)c4ccc(OCC(F)(F)F)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C36H26F3NO9/c1-40(32(42)3-2-22-41)27-11-19-29(20-12-27)47-33(43)21-6-24-4-13-30(14-5-24)48-35(45)26-9-17-31(18-10-26)49-34(44)25-7-15-28(16-8-25)46-23-36(37,38)39/h2-22H,23H2,1H3/b3-2-,21-6+
• InChIKey: ZCQOYSMLDJVYAC-ZHZAYDEWSA-N
• XLogP: 6.40
• TPSA: 125.51 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.60
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 [4-[4-[(E)-3-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]phenoxy]-3-oxoprop-1-enyl]phenoxy]carbonylphenyl] 4-(2,2,2-trifluoroethoxy)benzoate?

The IUPAC name of [4-[4-[(E)-3-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]phenoxy]-3-oxoprop-1-enyl]phenoxy]carbonylphenyl] 4-(2,2,2-trifluoroethoxy)benzoate (CID 146209635) is [4-[4-[(E)-3-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]phenoxy]-3-oxoprop-1-enyl]phenoxy]carbonylphenyl] 4-(2,2,2-trifluoroethoxy)benzoate.

What is the SMILES notation for [4-[4-[(E)-3-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]phenoxy]-3-oxoprop-1-enyl]phenoxy]carbonylphenyl] 4-(2,2,2-trifluoroethoxy)benzoate?

The canonical SMILES for [4-[4-[(E)-3-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]phenoxy]-3-oxoprop-1-enyl]phenoxy]carbonylphenyl] 4-(2,2,2-trifluoroethoxy)benzoate is CN(C(=O)/C=C\C=O)c1ccc(OC(=O)/C=C/c2ccc(OC(=O)c3ccc(OC(=O)c4ccc(OCC(F)(F)F)cc4)cc3)cc2)cc1.

What is the InChIKey of [4-[4-[(E)-3-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]phenoxy]-3-oxoprop-1-enyl]phenoxy]carbonylphenyl] 4-(2,2,2-trifluoroethoxy)benzoate?

The InChIKey is ZCQOYSMLDJVYAC-ZHZAYDEWSA-N. The full InChI is InChI=1S/C36H26F3NO9/c1-40(32(42)3-2-22-41)27-11-19-29(20-12-27)47-33(43)21-6-24-4-13-30(14-5-24)48-35(45)26-9-17-31(18-10-26)49-34(44)25-7-15-28(16-8-25)46-23-36(37,38)39/h2-22H,23H2,1H3/b3-2-,21-6+.

What are the key properties of [4-[4-[(E)-3-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]phenoxy]-3-oxoprop-1-enyl]phenoxy]carbonylphenyl] 4-(2,2,2-trifluoroethoxy)benzoate?

[4-[4-[(E)-3-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]phenoxy]-3-oxoprop-1-enyl]phenoxy]carbonylphenyl] 4-(2,2,2-trifluoroethoxy)benzoate has a molecular weight of 673.60 g/mol, XLogP of 6.40, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[(E)-3-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]phenoxy]-3-oxoprop-1-enyl]phenoxy]carbonylphenyl] 4-(2,2,2-trifluoroethoxy)benzoate is sourced from PubChem (CID 146209635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).