(2E)-N-(7-ethoxynaphthalen-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide

C31H23F6NO2 — CID 25059898

About (2E)-N-(7-ethoxynaphthalen-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide

(2E)-N-(7-ethoxynaphthalen-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (PubChem CID 25059898) has the molecular formula C31H23F6NO2 and a molecular weight of 555.52 g/mol. Its IUPAC name is (2E)-N-(7-ethoxynaphthalen-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.

Molecular Properties

• Compound Name: (2E)-N-(7-ethoxynaphthalen-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
• PubChem CID: 25059898
• Molecular Formula: C31H23F6NO2
• Molecular Weight: 555.52 g/mol
• Exact Mass: 555.16
• IUPAC Name: (2E)-N-(7-ethoxynaphthalen-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
• SMILES: CCOc1ccc2cccc(NC(=O)/C=C/C=C(c3ccc(C(F)(F)F)cc3)c3ccc(C(F)(F)F)cc3)c2c1
• InChI: InChI=1S/C31H23F6NO2/c1-2-40-25-18-13-20-5-3-7-28(27(20)19-25)38-29(39)8-4-6-26(21-9-14-23(15-10-21)30(32,33)34)22-11-16-24(17-12-22)31(35,36)37/h3-19H,2H2,1H3,(H,38,39)/b8-4+
• InChIKey: XSNKVMTVTIVOJQ-XBXARRHUSA-N
• XLogP: 8.90
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.52
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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)-N-(7-ethoxynaphthalen-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?

The IUPAC name of (2E)-N-(7-ethoxynaphthalen-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (CID 25059898) is (2E)-N-(7-ethoxynaphthalen-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.

What is the SMILES notation for (2E)-N-(7-ethoxynaphthalen-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?

The canonical SMILES for (2E)-N-(7-ethoxynaphthalen-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is CCOc1ccc2cccc(NC(=O)/C=C/C=C(c3ccc(C(F)(F)F)cc3)c3ccc(C(F)(F)F)cc3)c2c1.

What is the InChIKey of (2E)-N-(7-ethoxynaphthalen-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?

The InChIKey is XSNKVMTVTIVOJQ-XBXARRHUSA-N. The full InChI is InChI=1S/C31H23F6NO2/c1-2-40-25-18-13-20-5-3-7-28(27(20)19-25)38-29(39)8-4-6-26(21-9-14-23(15-10-21)30(32,33)34)22-11-16-24(17-12-22)31(35,36)37/h3-19H,2H2,1H3,(H,38,39)/b8-4+.

What are the key properties of (2E)-N-(7-ethoxynaphthalen-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?

(2E)-N-(7-ethoxynaphthalen-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide has a molecular weight of 555.52 g/mol, XLogP of 8.90, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-N-(7-ethoxynaphthalen-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is sourced from PubChem (CID 25059898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).