(E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one

C21H14F4O4 — CID 19542637

About (E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one

(E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one (PubChem CID 19542637) has the molecular formula C21H14F4O4 and a molecular weight of 406.33 g/mol. Its IUPAC name is (E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
• PubChem CID: 19542637
• Molecular Formula: C21H14F4O4
• Molecular Weight: 406.33 g/mol
• Exact Mass: 406.08
• IUPAC Name: (E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
• SMILES: O=C(/C=C/c1ccc(COc2ccc(F)cc2F)o1)c1cccc(OC(F)F)c1
• InChI: InChI=1S/C21H14F4O4/c22-14-4-9-20(18(23)11-14)27-12-17-6-5-15(28-17)7-8-19(26)13-2-1-3-16(10-13)29-21(24)25/h1-11,21H,12H2/b8-7+
• InChIKey: DIHVSBXAKZNROK-BQYQJAHWSA-N
• XLogP: 5.63
• TPSA: 48.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.33
LogP ≤ 5	5.63
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-[(2,4-difluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one?

The IUPAC name of (E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one (CID 19542637) is (E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one?

The canonical SMILES for (E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(COc2ccc(F)cc2F)o1)c1cccc(OC(F)F)c1.

What is the InChIKey of (E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one?

The InChIKey is DIHVSBXAKZNROK-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H14F4O4/c22-14-4-9-20(18(23)11-14)27-12-17-6-5-15(28-17)7-8-19(26)13-2-1-3-16(10-13)29-21(24)25/h1-11,21H,12H2/b8-7+.

What are the key properties of (E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one?

(E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one has a molecular weight of 406.33 g/mol, XLogP of 5.63, 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-[(2,4-difluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 19542637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).