(E)-1-(2,5-dimethoxyphenyl)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one

C25H23FO5 — CID 19568880

About (E)-1-(2,5-dimethoxyphenyl)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one

(E)-1-(2,5-dimethoxyphenyl)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one (PubChem CID 19568880) has the molecular formula C25H23FO5 and a molecular weight of 422.45 g/mol. Its IUPAC name is (E)-1-(2,5-dimethoxyphenyl)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(2,5-dimethoxyphenyl)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
• PubChem CID: 19568880
• Molecular Formula: C25H23FO5
• Molecular Weight: 422.45 g/mol
• Exact Mass: 422.15
• IUPAC Name: (E)-1-(2,5-dimethoxyphenyl)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
• SMILES: COc1ccc(OC)c(C(=O)/C=C/c2ccc(OC)c(COc3ccccc3F)c2)c1
• InChI: InChI=1S/C25H23FO5/c1-28-19-10-13-24(30-3)20(15-19)22(27)11-8-17-9-12-23(29-2)18(14-17)16-31-25-7-5-4-6-21(25)26/h4-15H,16H2,1-3H3/b11-8+
• InChIKey: COKCOVGKMCBQHD-DHZHZOJOSA-N
• XLogP: 5.33
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.45
LogP ≤ 5	5.33
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-(2,5-dimethoxyphenyl)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-(2,5-dimethoxyphenyl)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one (CID 19568880) is (E)-1-(2,5-dimethoxyphenyl)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-(2,5-dimethoxyphenyl)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one?

The canonical SMILES for (E)-1-(2,5-dimethoxyphenyl)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one is COc1ccc(OC)c(C(=O)/C=C/c2ccc(OC)c(COc3ccccc3F)c2)c1.

What is the InChIKey of (E)-1-(2,5-dimethoxyphenyl)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one?

The InChIKey is COKCOVGKMCBQHD-DHZHZOJOSA-N. The full InChI is InChI=1S/C25H23FO5/c1-28-19-10-13-24(30-3)20(15-19)22(27)11-8-17-9-12-23(29-2)18(14-17)16-31-25-7-5-4-6-21(25)26/h4-15H,16H2,1-3H3/b11-8+.

What are the key properties of (E)-1-(2,5-dimethoxyphenyl)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one?

(E)-1-(2,5-dimethoxyphenyl)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one has a molecular weight of 422.45 g/mol, XLogP of 5.33, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(2,5-dimethoxyphenyl)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 19568880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).