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

C23H17Cl2FO3 — CID 19564756

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

(E)-1-(2,4-dichlorophenyl)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one (PubChem CID 19564756) has the molecular formula C23H17Cl2FO3 and a molecular weight of 431.29 g/mol. Its IUPAC name is (E)-1-(2,4-dichlorophenyl)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(2,4-dichlorophenyl)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
• PubChem CID: 19564756
• Molecular Formula: C23H17Cl2FO3
• Molecular Weight: 431.29 g/mol
• Exact Mass: 430.05
• IUPAC Name: (E)-1-(2,4-dichlorophenyl)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)c2ccc(Cl)cc2Cl)cc1COc1ccccc1F
• InChI: InChI=1S/C23H17Cl2FO3/c1-28-22-11-7-15(6-10-21(27)18-9-8-17(24)13-19(18)25)12-16(22)14-29-23-5-3-2-4-20(23)26/h2-13H,14H2,1H3/b10-6+
• InChIKey: KTJFCPITJBKTRJ-UXBLZVDNSA-N
• XLogP: 6.62
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.29
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,4-dichlorophenyl)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-(2,4-dichlorophenyl)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one (CID 19564756) is (E)-1-(2,4-dichlorophenyl)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one.

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

The canonical SMILES for (E)-1-(2,4-dichlorophenyl)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(Cl)cc2Cl)cc1COc1ccccc1F.

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

The InChIKey is KTJFCPITJBKTRJ-UXBLZVDNSA-N. The full InChI is InChI=1S/C23H17Cl2FO3/c1-28-22-11-7-15(6-10-21(27)18-9-8-17(24)13-19(18)25)12-16(22)14-29-23-5-3-2-4-20(23)26/h2-13H,14H2,1H3/b10-6+.

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

(E)-1-(2,4-dichlorophenyl)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one has a molecular weight of 431.29 g/mol, XLogP of 6.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(2,4-dichlorophenyl)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 19564756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).