(E)-3-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one

C24H18Cl2F2O4 — CID 19542925

About (E)-3-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one

(E)-3-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one (PubChem CID 19542925) has the molecular formula C24H18Cl2F2O4 and a molecular weight of 479.31 g/mol. Its IUPAC name is (E)-3-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one
• PubChem CID: 19542925
• Molecular Formula: C24H18Cl2F2O4
• Molecular Weight: 479.31 g/mol
• Exact Mass: 478.06
• IUPAC Name: (E)-3-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)c2ccc(OC(F)F)cc2)cc1COc1c(Cl)cccc1Cl
• InChI: InChI=1S/C24H18Cl2F2O4/c1-30-22-12-6-15(13-17(22)14-31-23-19(25)3-2-4-20(23)26)5-11-21(29)16-7-9-18(10-8-16)32-24(27)28/h2-13,24H,14H2,1H3/b11-5+
• InChIKey: CGFIKTUHMAPWOO-VZUCSPMQSA-N
• XLogP: 7.08
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.31
LogP ≤ 5	7.08
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)-3-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one?

The IUPAC name of (E)-3-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one (CID 19542925) is (E)-3-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one?

The canonical SMILES for (E)-3-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(OC(F)F)cc2)cc1COc1c(Cl)cccc1Cl.

What is the InChIKey of (E)-3-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one?

The InChIKey is CGFIKTUHMAPWOO-VZUCSPMQSA-N. The full InChI is InChI=1S/C24H18Cl2F2O4/c1-30-22-12-6-15(13-17(22)14-31-23-19(25)3-2-4-20(23)26)5-11-21(29)16-7-9-18(10-8-16)32-24(27)28/h2-13,24H,14H2,1H3/b11-5+.

What are the key properties of (E)-3-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one?

(E)-3-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one has a molecular weight of 479.31 g/mol, XLogP of 7.08, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 19542925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).