(E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one

C22H15F5O4 — CID 19542630

About (E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one

(E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one (PubChem CID 19542630) has the molecular formula C22H15F5O4 and a molecular weight of 438.35 g/mol. Its IUPAC name is (E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one
• PubChem CID: 19542630
• Molecular Formula: C22H15F5O4
• Molecular Weight: 438.35 g/mol
• Exact Mass: 438.09
• IUPAC Name: (E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one
• SMILES: O=C(/C=C/c1ccc(COc2cccc(C(F)(F)F)c2)o1)c1cccc(OC(F)F)c1
• InChI: InChI=1S/C22H15F5O4/c23-21(24)31-18-6-1-3-14(11-18)20(28)10-9-16-7-8-19(30-16)13-29-17-5-2-4-15(12-17)22(25,26)27/h1-12,21H,13H2/b10-9+
• InChIKey: DJGQSFWUOSWNSS-MDZDMXLPSA-N
• XLogP: 6.37
• TPSA: 48.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.35
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one?

The IUPAC name of (E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one (CID 19542630) is (E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one?

The canonical SMILES for (E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(COc2cccc(C(F)(F)F)c2)o1)c1cccc(OC(F)F)c1.

What is the InChIKey of (E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one?

The InChIKey is DJGQSFWUOSWNSS-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H15F5O4/c23-21(24)31-18-6-1-3-14(11-18)20(28)10-9-16-7-8-19(30-16)13-29-17-5-2-4-15(12-17)22(25,26)27/h1-12,21H,13H2/b10-9+.

What are the key properties of (E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one?

(E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one has a molecular weight of 438.35 g/mol, XLogP of 6.37, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 19542630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).