(E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one

C21H12F6O4 — CID 19584228

About (E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one

(E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one (PubChem CID 19584228) has the molecular formula C21H12F6O4 and a molecular weight of 442.31 g/mol. Its IUPAC name is (E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
• PubChem CID: 19584228
• Molecular Formula: C21H12F6O4
• Molecular Weight: 442.31 g/mol
• Exact Mass: 442.06
• IUPAC Name: (E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
• SMILES: O=C(/C=C/c1ccc(COc2c(F)c(F)cc(F)c2F)o1)c1cccc(OC(F)F)c1
• InChI: InChI=1S/C21H12F6O4/c22-15-9-16(23)19(25)20(18(15)24)29-10-14-5-4-12(30-14)6-7-17(28)11-2-1-3-13(8-11)31-21(26)27/h1-9,21H,10H2/b7-6+
• InChIKey: ZPQAZEVZUSWPEK-VOTSOKGWSA-N
• XLogP: 5.91
• 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	442.31
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one?

The IUPAC name of (E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one (CID 19584228) is (E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one?

The canonical SMILES for (E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(COc2c(F)c(F)cc(F)c2F)o1)c1cccc(OC(F)F)c1.

What is the InChIKey of (E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one?

The InChIKey is ZPQAZEVZUSWPEK-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H12F6O4/c22-15-9-16(23)19(25)20(18(15)24)29-10-14-5-4-12(30-14)6-7-17(28)11-2-1-3-13(8-11)31-21(26)27/h1-9,21H,10H2/b7-6+.

What are the key properties of (E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one?

(E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one has a molecular weight of 442.31 g/mol, XLogP of 5.91, 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-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 19584228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).