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

C22H18F2O5 — CID 19542645

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

(E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]prop-2-en-1-one (PubChem CID 19542645) has the molecular formula C22H18F2O5 and a molecular weight of 400.38 g/mol. Its IUPAC name is (E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]prop-2-en-1-one
• PubChem CID: 19542645
• Molecular Formula: C22H18F2O5
• Molecular Weight: 400.38 g/mol
• Exact Mass: 400.11
• IUPAC Name: (E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]prop-2-en-1-one
• SMILES: COc1ccccc1OCc1ccc(/C=C/C(=O)c2cccc(OC(F)F)c2)o1
• InChI: InChI=1S/C22H18F2O5/c1-26-20-7-2-3-8-21(20)27-14-18-10-9-16(28-18)11-12-19(25)15-5-4-6-17(13-15)29-22(23)24/h2-13,22H,14H2,1H3/b12-11+
• InChIKey: DOQYJGWDQUTFBB-VAWYXSNFSA-N
• XLogP: 5.36
• TPSA: 57.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.38
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-methoxyphenoxy)methyl]furan-2-yl]prop-2-en-1-one?

The IUPAC name of (E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]prop-2-en-1-one (CID 19542645) is (E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]prop-2-en-1-one.

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

The canonical SMILES for (E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]prop-2-en-1-one is COc1ccccc1OCc1ccc(/C=C/C(=O)c2cccc(OC(F)F)c2)o1.

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

The InChIKey is DOQYJGWDQUTFBB-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H18F2O5/c1-26-20-7-2-3-8-21(20)27-14-18-10-9-16(28-18)11-12-19(25)15-5-4-6-17(13-15)29-22(23)24/h2-13,22H,14H2,1H3/b12-11+.

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

(E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]prop-2-en-1-one has a molecular weight of 400.38 g/mol, XLogP of 5.36, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 19542645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).