(E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-en-1-one

C26H24F2O5 — CID 19542985

About (E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-en-1-one

(E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-en-1-one (PubChem CID 19542985) has the molecular formula C26H24F2O5 and a molecular weight of 454.47 g/mol. Its IUPAC name is (E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-en-1-one
• PubChem CID: 19542985
• Molecular Formula: C26H24F2O5
• Molecular Weight: 454.47 g/mol
• Exact Mass: 454.16
• IUPAC Name: (E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)c2ccc(OC(F)F)c(OC)c2)cc1COc1ccccc1C
• InChI: InChI=1S/C26H24F2O5/c1-17-6-4-5-7-22(17)32-16-20-14-18(9-12-23(20)30-2)8-11-21(29)19-10-13-24(33-26(27)28)25(15-19)31-3/h4-15,26H,16H2,1-3H3/b11-8+
• InChIKey: SWQDOFPEIAIRGD-DHZHZOJOSA-N
• XLogP: 6.09
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.47
LogP ≤ 5	6.09
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-[4-(difluoromethoxy)-3-methoxyphenyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-en-1-one (CID 19542985) is (E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-en-1-one.

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

The canonical SMILES for (E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(OC(F)F)c(OC)c2)cc1COc1ccccc1C.

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

The InChIKey is SWQDOFPEIAIRGD-DHZHZOJOSA-N. The full InChI is InChI=1S/C26H24F2O5/c1-17-6-4-5-7-22(17)32-16-20-14-18(9-12-23(20)30-2)8-11-21(29)19-10-13-24(33-26(27)28)25(15-19)31-3/h4-15,26H,16H2,1-3H3/b11-8+.

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

(E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-en-1-one has a molecular weight of 454.47 g/mol, XLogP of 6.09, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 19542985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).