(2E,4E)-N-[3-acetamido-2-(hydroxymethyl)phenyl]-5-(4-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide

C29H27F3N2O4 — CID 87598858

About (2E,4E)-N-[3-acetamido-2-(hydroxymethyl)phenyl]-5-(4-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide

(2E,4E)-N-[3-acetamido-2-(hydroxymethyl)phenyl]-5-(4-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (PubChem CID 87598858) has the molecular formula C29H27F3N2O4 and a molecular weight of 524.54 g/mol. Its IUPAC name is (2E,4E)-N-[3-acetamido-2-(hydroxymethyl)phenyl]-5-(4-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.

Molecular Properties

• Compound Name: (2E,4E)-N-[3-acetamido-2-(hydroxymethyl)phenyl]-5-(4-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
• PubChem CID: 87598858
• Molecular Formula: C29H27F3N2O4
• Molecular Weight: 524.54 g/mol
• Exact Mass: 524.19
• IUPAC Name: (2E,4E)-N-[3-acetamido-2-(hydroxymethyl)phenyl]-5-(4-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
• SMILES: CCOc1ccc(/C(=C/C=C/C(=O)Nc2cccc(NC(C)=O)c2CO)c2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C29H27F3N2O4/c1-3-38-23-16-12-21(13-17-23)24(20-10-14-22(15-11-20)29(30,31)32)6-4-9-28(37)34-27-8-5-7-26(25(27)18-35)33-19(2)36/h4-17,35H,3,18H2,1-2H3,(H,33,36)(H,34,37)/b9-4+,24-6+
• InChIKey: PUOHGVLFJLZSAV-JXDLBLSBSA-N
• XLogP: 6.18
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.54
LogP ≤ 5	6.18
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 (2E,4E)-N-[3-acetamido-2-(hydroxymethyl)phenyl]-5-(4-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?

The IUPAC name of (2E,4E)-N-[3-acetamido-2-(hydroxymethyl)phenyl]-5-(4-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (CID 87598858) is (2E,4E)-N-[3-acetamido-2-(hydroxymethyl)phenyl]-5-(4-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.

What is the SMILES notation for (2E,4E)-N-[3-acetamido-2-(hydroxymethyl)phenyl]-5-(4-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?

The canonical SMILES for (2E,4E)-N-[3-acetamido-2-(hydroxymethyl)phenyl]-5-(4-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is CCOc1ccc(/C(=C/C=C/C(=O)Nc2cccc(NC(C)=O)c2CO)c2ccc(C(F)(F)F)cc2)cc1.

What is the InChIKey of (2E,4E)-N-[3-acetamido-2-(hydroxymethyl)phenyl]-5-(4-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?

The InChIKey is PUOHGVLFJLZSAV-JXDLBLSBSA-N. The full InChI is InChI=1S/C29H27F3N2O4/c1-3-38-23-16-12-21(13-17-23)24(20-10-14-22(15-11-20)29(30,31)32)6-4-9-28(37)34-27-8-5-7-26(25(27)18-35)33-19(2)36/h4-17,35H,3,18H2,1-2H3,(H,33,36)(H,34,37)/b9-4+,24-6+.

What are the key properties of (2E,4E)-N-[3-acetamido-2-(hydroxymethyl)phenyl]-5-(4-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?

(2E,4E)-N-[3-acetamido-2-(hydroxymethyl)phenyl]-5-(4-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide has a molecular weight of 524.54 g/mol, XLogP of 6.18, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-N-[3-acetamido-2-(hydroxymethyl)phenyl]-5-(4-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is sourced from PubChem (CID 87598858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).