ethyl 4-[(E)-2-(3,5,5,8,8-pentamethyl-6-oxo-7H-naphthalen-2-yl)ethenyl]benzoate

C26H30O3 — CID 23518599

About ethyl 4-[(E)-2-(3,5,5,8,8-pentamethyl-6-oxo-7H-naphthalen-2-yl)ethenyl]benzoate

ethyl 4-[(E)-2-(3,5,5,8,8-pentamethyl-6-oxo-7H-naphthalen-2-yl)ethenyl]benzoate (PubChem CID 23518599) has the molecular formula C26H30O3 and a molecular weight of 390.52 g/mol. Its IUPAC name is ethyl 4-[(E)-2-(3,5,5,8,8-pentamethyl-6-oxo-7H-naphthalen-2-yl)ethenyl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[(E)-2-(3,5,5,8,8-pentamethyl-6-oxo-7H-naphthalen-2-yl)ethenyl]benzoate
• PubChem CID: 23518599
• Molecular Formula: C26H30O3
• Molecular Weight: 390.52 g/mol
• Exact Mass: 390.22
• IUPAC Name: ethyl 4-[(E)-2-(3,5,5,8,8-pentamethyl-6-oxo-7H-naphthalen-2-yl)ethenyl]benzoate
• SMILES: CCOC(=O)c1ccc(/C=C/c2cc3c(cc2C)C(C)(C)C(=O)CC3(C)C)cc1
• InChI: InChI=1S/C26H30O3/c1-7-29-24(28)19-11-8-18(9-12-19)10-13-20-15-21-22(14-17(20)2)26(5,6)23(27)16-25(21,3)4/h8-15H,7,16H2,1-6H3/b13-10+
• InChIKey: KDRVVEVBANGUEG-JLHYYAGUSA-N
• XLogP: 5.87
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.52
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-2-(3,5,5,8,8-pentamethyl-6-oxo-7H-naphthalen-2-yl)ethenyl]benzoate?

The IUPAC name of ethyl 4-[(E)-2-(3,5,5,8,8-pentamethyl-6-oxo-7H-naphthalen-2-yl)ethenyl]benzoate (CID 23518599) is ethyl 4-[(E)-2-(3,5,5,8,8-pentamethyl-6-oxo-7H-naphthalen-2-yl)ethenyl]benzoate.

What is the SMILES notation for ethyl 4-[(E)-2-(3,5,5,8,8-pentamethyl-6-oxo-7H-naphthalen-2-yl)ethenyl]benzoate?

The canonical SMILES for ethyl 4-[(E)-2-(3,5,5,8,8-pentamethyl-6-oxo-7H-naphthalen-2-yl)ethenyl]benzoate is CCOC(=O)c1ccc(/C=C/c2cc3c(cc2C)C(C)(C)C(=O)CC3(C)C)cc1.

What is the InChIKey of ethyl 4-[(E)-2-(3,5,5,8,8-pentamethyl-6-oxo-7H-naphthalen-2-yl)ethenyl]benzoate?

The InChIKey is KDRVVEVBANGUEG-JLHYYAGUSA-N. The full InChI is InChI=1S/C26H30O3/c1-7-29-24(28)19-11-8-18(9-12-19)10-13-20-15-21-22(14-17(20)2)26(5,6)23(27)16-25(21,3)4/h8-15H,7,16H2,1-6H3/b13-10+.

What are the key properties of ethyl 4-[(E)-2-(3,5,5,8,8-pentamethyl-6-oxo-7H-naphthalen-2-yl)ethenyl]benzoate?

ethyl 4-[(E)-2-(3,5,5,8,8-pentamethyl-6-oxo-7H-naphthalen-2-yl)ethenyl]benzoate has a molecular weight of 390.52 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(E)-2-(3,5,5,8,8-pentamethyl-6-oxo-7H-naphthalen-2-yl)ethenyl]benzoate is sourced from PubChem (CID 23518599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).