N-(2-chlorophenyl)-2-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetamide

C24H19ClFNO4 — CID 27112870

About N-(2-chlorophenyl)-2-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetamide

N-(2-chlorophenyl)-2-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetamide (PubChem CID 27112870) has the molecular formula C24H19ClFNO4 and a molecular weight of 439.87 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetamide.

Molecular Properties

• Compound Name: N-(2-chlorophenyl)-2-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetamide
• PubChem CID: 27112870
• Molecular Formula: C24H19ClFNO4
• Molecular Weight: 439.87 g/mol
• Exact Mass: 439.10
• IUPAC Name: N-(2-chlorophenyl)-2-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetamide
• SMILES: COc1cc(/C=C/C(=O)c2ccc(F)cc2)ccc1OCC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C24H19ClFNO4/c1-30-23-14-16(6-12-21(28)17-8-10-18(26)11-9-17)7-13-22(23)31-15-24(29)27-20-5-3-2-4-19(20)25/h2-14H,15H2,1H3,(H,27,29)/b12-6+
• InChIKey: KAZWXWOMUBAPEQ-WUXMJOGZSA-N
• XLogP: 5.40
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.87
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
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 N-(2-chlorophenyl)-2-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetamide?

The IUPAC name of N-(2-chlorophenyl)-2-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetamide (CID 27112870) is N-(2-chlorophenyl)-2-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetamide.

What is the SMILES notation for N-(2-chlorophenyl)-2-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetamide?

The canonical SMILES for N-(2-chlorophenyl)-2-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetamide is COc1cc(/C=C/C(=O)c2ccc(F)cc2)ccc1OCC(=O)Nc1ccccc1Cl.

What is the InChIKey of N-(2-chlorophenyl)-2-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetamide?

The InChIKey is KAZWXWOMUBAPEQ-WUXMJOGZSA-N. The full InChI is InChI=1S/C24H19ClFNO4/c1-30-23-14-16(6-12-21(28)17-8-10-18(26)11-9-17)7-13-22(23)31-15-24(29)27-20-5-3-2-4-19(20)25/h2-14H,15H2,1H3,(H,27,29)/b12-6+.

What are the key properties of N-(2-chlorophenyl)-2-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetamide?

N-(2-chlorophenyl)-2-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetamide has a molecular weight of 439.87 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chlorophenyl)-2-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetamide is sourced from PubChem (CID 27112870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).