ethyl 4-[[4-[(4E)-4-[(Z)-2-aminoethenyl]-3-hydroxy-3-(trifluoromethyl)hepta-4,6-dien-2-yl]-3-chlorophenoxy]methyl]benzoate

C26H27ClF3NO4 — CID 89034737

About ethyl 4-[[4-[(4E)-4-[(Z)-2-aminoethenyl]-3-hydroxy-3-(trifluoromethyl)hepta-4,6-dien-2-yl]-3-chlorophenoxy]methyl]benzoate

ethyl 4-[[4-[(4E)-4-[(Z)-2-aminoethenyl]-3-hydroxy-3-(trifluoromethyl)hepta-4,6-dien-2-yl]-3-chlorophenoxy]methyl]benzoate (PubChem CID 89034737) has the molecular formula C26H27ClF3NO4 and a molecular weight of 509.95 g/mol. Its IUPAC name is ethyl 4-[[4-[(4E)-4-[(Z)-2-aminoethenyl]-3-hydroxy-3-(trifluoromethyl)hepta-4,6-dien-2-yl]-3-chlorophenoxy]methyl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[4-[(4E)-4-[(Z)-2-aminoethenyl]-3-hydroxy-3-(trifluoromethyl)hepta-4,6-dien-2-yl]-3-chlorophenoxy]methyl]benzoate
• PubChem CID: 89034737
• Molecular Formula: C26H27ClF3NO4
• Molecular Weight: 509.95 g/mol
• Exact Mass: 509.16
• IUPAC Name: ethyl 4-[[4-[(4E)-4-[(Z)-2-aminoethenyl]-3-hydroxy-3-(trifluoromethyl)hepta-4,6-dien-2-yl]-3-chlorophenoxy]methyl]benzoate
• SMILES: C=C/C=C(\C=C/N)C(O)(C(C)c1ccc(OCc2ccc(C(=O)OCC)cc2)cc1Cl)C(F)(F)F
• InChI: InChI=1S/C26H27ClF3NO4/c1-4-6-20(13-14-31)25(33,26(28,29)30)17(3)22-12-11-21(15-23(22)27)35-16-18-7-9-19(10-8-18)24(32)34-5-2/h4,6-15,17,33H,1,5,16,31H2,2-3H3/b14-13-,20-6+
• InChIKey: WXVVXSAKOXZTMR-UPUMVSKFSA-N
• XLogP: 6.08
• TPSA: 81.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.95
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[(4E)-4-[(Z)-2-aminoethenyl]-3-hydroxy-3-(trifluoromethyl)hepta-4,6-dien-2-yl]-3-chlorophenoxy]methyl]benzoate?

The IUPAC name of ethyl 4-[[4-[(4E)-4-[(Z)-2-aminoethenyl]-3-hydroxy-3-(trifluoromethyl)hepta-4,6-dien-2-yl]-3-chlorophenoxy]methyl]benzoate (CID 89034737) is ethyl 4-[[4-[(4E)-4-[(Z)-2-aminoethenyl]-3-hydroxy-3-(trifluoromethyl)hepta-4,6-dien-2-yl]-3-chlorophenoxy]methyl]benzoate.

What is the SMILES notation for ethyl 4-[[4-[(4E)-4-[(Z)-2-aminoethenyl]-3-hydroxy-3-(trifluoromethyl)hepta-4,6-dien-2-yl]-3-chlorophenoxy]methyl]benzoate?

The canonical SMILES for ethyl 4-[[4-[(4E)-4-[(Z)-2-aminoethenyl]-3-hydroxy-3-(trifluoromethyl)hepta-4,6-dien-2-yl]-3-chlorophenoxy]methyl]benzoate is C=C/C=C(\C=C/N)C(O)(C(C)c1ccc(OCc2ccc(C(=O)OCC)cc2)cc1Cl)C(F)(F)F.

What is the InChIKey of ethyl 4-[[4-[(4E)-4-[(Z)-2-aminoethenyl]-3-hydroxy-3-(trifluoromethyl)hepta-4,6-dien-2-yl]-3-chlorophenoxy]methyl]benzoate?

The InChIKey is WXVVXSAKOXZTMR-UPUMVSKFSA-N. The full InChI is InChI=1S/C26H27ClF3NO4/c1-4-6-20(13-14-31)25(33,26(28,29)30)17(3)22-12-11-21(15-23(22)27)35-16-18-7-9-19(10-8-18)24(32)34-5-2/h4,6-15,17,33H,1,5,16,31H2,2-3H3/b14-13-,20-6+.

What are the key properties of ethyl 4-[[4-[(4E)-4-[(Z)-2-aminoethenyl]-3-hydroxy-3-(trifluoromethyl)hepta-4,6-dien-2-yl]-3-chlorophenoxy]methyl]benzoate?

ethyl 4-[[4-[(4E)-4-[(Z)-2-aminoethenyl]-3-hydroxy-3-(trifluoromethyl)hepta-4,6-dien-2-yl]-3-chlorophenoxy]methyl]benzoate has a molecular weight of 509.95 g/mol, XLogP of 6.08, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[4-[(4E)-4-[(Z)-2-aminoethenyl]-3-hydroxy-3-(trifluoromethyl)hepta-4,6-dien-2-yl]-3-chlorophenoxy]methyl]benzoate is sourced from PubChem (CID 89034737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).