(E)-3-[3-[(3-fluorophenyl)methoxy]-4-[3-(2,4,6-trifluorophenyl)propanoyloxy]phenyl]prop-2-enoic acid

C25H18F4O5 — CID 118714877

About (E)-3-[3-[(3-fluorophenyl)methoxy]-4-[3-(2,4,6-trifluorophenyl)propanoyloxy]phenyl]prop-2-enoic acid

(E)-3-[3-[(3-fluorophenyl)methoxy]-4-[3-(2,4,6-trifluorophenyl)propanoyloxy]phenyl]prop-2-enoic acid (PubChem CID 118714877) has the molecular formula C25H18F4O5 and a molecular weight of 474.41 g/mol. Its IUPAC name is (E)-3-[3-[(3-fluorophenyl)methoxy]-4-[3-(2,4,6-trifluorophenyl)propanoyloxy]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[3-[(3-fluorophenyl)methoxy]-4-[3-(2,4,6-trifluorophenyl)propanoyloxy]phenyl]prop-2-enoic acid
• PubChem CID: 118714877
• Molecular Formula: C25H18F4O5
• Molecular Weight: 474.41 g/mol
• Exact Mass: 474.11
• IUPAC Name: (E)-3-[3-[(3-fluorophenyl)methoxy]-4-[3-(2,4,6-trifluorophenyl)propanoyloxy]phenyl]prop-2-enoic acid
• SMILES: O=C(O)/C=C/c1ccc(OC(=O)CCc2c(F)cc(F)cc2F)c(OCc2cccc(F)c2)c1
• InChI: InChI=1S/C25H18F4O5/c26-17-3-1-2-16(10-17)14-33-23-11-15(5-8-24(30)31)4-7-22(23)34-25(32)9-6-19-20(28)12-18(27)13-21(19)29/h1-5,7-8,10-13H,6,9,14H2,(H,30,31)/b8-5+
• InChIKey: MWNPGXOGMLSECQ-VMPITWQZSA-N
• XLogP: 5.46
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.41
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(3-fluorophenyl)methoxy]-4-[3-(2,4,6-trifluorophenyl)propanoyloxy]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[3-[(3-fluorophenyl)methoxy]-4-[3-(2,4,6-trifluorophenyl)propanoyloxy]phenyl]prop-2-enoic acid (CID 118714877) is (E)-3-[3-[(3-fluorophenyl)methoxy]-4-[3-(2,4,6-trifluorophenyl)propanoyloxy]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[3-[(3-fluorophenyl)methoxy]-4-[3-(2,4,6-trifluorophenyl)propanoyloxy]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[3-[(3-fluorophenyl)methoxy]-4-[3-(2,4,6-trifluorophenyl)propanoyloxy]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(OC(=O)CCc2c(F)cc(F)cc2F)c(OCc2cccc(F)c2)c1.

What is the InChIKey of (E)-3-[3-[(3-fluorophenyl)methoxy]-4-[3-(2,4,6-trifluorophenyl)propanoyloxy]phenyl]prop-2-enoic acid?

The InChIKey is MWNPGXOGMLSECQ-VMPITWQZSA-N. The full InChI is InChI=1S/C25H18F4O5/c26-17-3-1-2-16(10-17)14-33-23-11-15(5-8-24(30)31)4-7-22(23)34-25(32)9-6-19-20(28)12-18(27)13-21(19)29/h1-5,7-8,10-13H,6,9,14H2,(H,30,31)/b8-5+.

What are the key properties of (E)-3-[3-[(3-fluorophenyl)methoxy]-4-[3-(2,4,6-trifluorophenyl)propanoyloxy]phenyl]prop-2-enoic acid?

(E)-3-[3-[(3-fluorophenyl)methoxy]-4-[3-(2,4,6-trifluorophenyl)propanoyloxy]phenyl]prop-2-enoic acid has a molecular weight of 474.41 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[(3-fluorophenyl)methoxy]-4-[3-(2,4,6-trifluorophenyl)propanoyloxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 118714877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).