N-[2-(1,2-dihydroxyethyl)phenyl]-5-(4-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide

C28H26F3NO4 — CID 91292795

About N-[2-(1,2-dihydroxyethyl)phenyl]-5-(4-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide

N-[2-(1,2-dihydroxyethyl)phenyl]-5-(4-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (PubChem CID 91292795) has the molecular formula C28H26F3NO4 and a molecular weight of 497.51 g/mol. Its IUPAC name is N-[2-(1,2-dihydroxyethyl)phenyl]-5-(4-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.

Molecular Properties

• Compound Name: N-[2-(1,2-dihydroxyethyl)phenyl]-5-(4-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
• PubChem CID: 91292795
• Molecular Formula: C28H26F3NO4
• Molecular Weight: 497.51 g/mol
• Exact Mass: 497.18
• IUPAC Name: N-[2-(1,2-dihydroxyethyl)phenyl]-5-(4-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
• SMILES: CCOc1ccc(C(=CC=CC(=O)Nc2ccccc2C(O)CO)c2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C28H26F3NO4/c1-2-36-22-16-12-20(13-17-22)23(19-10-14-21(15-11-19)28(29,30)31)7-5-9-27(35)32-25-8-4-3-6-24(25)26(34)18-33/h3-17,26,33-34H,2,18H2,1H3,(H,32,35)
• InChIKey: AKZXVQIJPGKKSM-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 78.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.51
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,2-dihydroxyethyl)phenyl]-5-(4-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?

The IUPAC name of N-[2-(1,2-dihydroxyethyl)phenyl]-5-(4-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (CID 91292795) is N-[2-(1,2-dihydroxyethyl)phenyl]-5-(4-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.

What is the SMILES notation for N-[2-(1,2-dihydroxyethyl)phenyl]-5-(4-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?

The canonical SMILES for N-[2-(1,2-dihydroxyethyl)phenyl]-5-(4-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is CCOc1ccc(C(=CC=CC(=O)Nc2ccccc2C(O)CO)c2ccc(C(F)(F)F)cc2)cc1.

What is the InChIKey of N-[2-(1,2-dihydroxyethyl)phenyl]-5-(4-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?

The InChIKey is AKZXVQIJPGKKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3NO4/c1-2-36-22-16-12-20(13-17-22)23(19-10-14-21(15-11-19)28(29,30)31)7-5-9-27(35)32-25-8-4-3-6-24(25)26(34)18-33/h3-17,26,33-34H,2,18H2,1H3,(H,32,35).

What are the key properties of N-[2-(1,2-dihydroxyethyl)phenyl]-5-(4-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?

N-[2-(1,2-dihydroxyethyl)phenyl]-5-(4-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide has a molecular weight of 497.51 g/mol, XLogP of 5.76, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1,2-dihydroxyethyl)phenyl]-5-(4-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is sourced from PubChem (CID 91292795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).