(E)-3-[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one

C22H16BrClF2O5 — CID 19543072

About (E)-3-[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one

(E)-3-[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one (PubChem CID 19543072) has the molecular formula C22H16BrClF2O5 and a molecular weight of 513.72 g/mol. Its IUPAC name is (E)-3-[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
• PubChem CID: 19543072
• Molecular Formula: C22H16BrClF2O5
• Molecular Weight: 513.72 g/mol
• Exact Mass: 511.98
• IUPAC Name: (E)-3-[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
• SMILES: COc1cc(C(=O)/C=C/c2ccc(COc3ccc(Br)cc3Cl)o2)ccc1OC(F)F
• InChI: InChI=1S/C22H16BrClF2O5/c1-28-21-10-13(2-8-20(21)31-22(25)26)18(27)7-6-15-4-5-16(30-15)12-29-19-9-3-14(23)11-17(19)24/h2-11,22H,12H2,1H3/b7-6+
• InChIKey: ZCTOYZQCPIIDLZ-VOTSOKGWSA-N
• XLogP: 6.78
• TPSA: 57.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.72
LogP ≤ 5	6.78
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)-3-[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one?

The IUPAC name of (E)-3-[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one (CID 19543072) is (E)-3-[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one.

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

The canonical SMILES for (E)-3-[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one is COc1cc(C(=O)/C=C/c2ccc(COc3ccc(Br)cc3Cl)o2)ccc1OC(F)F.

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

The InChIKey is ZCTOYZQCPIIDLZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H16BrClF2O5/c1-28-21-10-13(2-8-20(21)31-22(25)26)18(27)7-6-15-4-5-16(30-15)12-29-19-9-3-14(23)11-17(19)24/h2-11,22H,12H2,1H3/b7-6+.

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

(E)-3-[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one has a molecular weight of 513.72 g/mol, XLogP of 6.78, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 19543072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).