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

C26H30O4 — CID 23518603

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

ethyl 4-[(E)-2-[3-(hydroxymethyl)-5,5,8,8-tetramethyl-7-oxo-6H-naphthalen-2-yl]ethenyl]benzoate (PubChem CID 23518603) has the molecular formula C26H30O4 and a molecular weight of 406.52 g/mol. Its IUPAC name is ethyl 4-[(E)-2-[3-(hydroxymethyl)-5,5,8,8-tetramethyl-7-oxo-6H-naphthalen-2-yl]ethenyl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[(E)-2-[3-(hydroxymethyl)-5,5,8,8-tetramethyl-7-oxo-6H-naphthalen-2-yl]ethenyl]benzoate
• PubChem CID: 23518603
• Molecular Formula: C26H30O4
• Molecular Weight: 406.52 g/mol
• Exact Mass: 406.21
• IUPAC Name: ethyl 4-[(E)-2-[3-(hydroxymethyl)-5,5,8,8-tetramethyl-7-oxo-6H-naphthalen-2-yl]ethenyl]benzoate
• SMILES: CCOC(=O)c1ccc(/C=C/c2cc3c(cc2CO)C(C)(C)CC(=O)C3(C)C)cc1
• InChI: InChI=1S/C26H30O4/c1-6-30-24(29)18-10-7-17(8-11-18)9-12-19-13-22-21(14-20(19)16-27)25(2,3)15-23(28)26(22,4)5/h7-14,27H,6,15-16H2,1-5H3/b12-9+
• InChIKey: FJHLRYQELYSUDV-FMIVXFBMSA-N
• XLogP: 5.05
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.52
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-(hydroxymethyl)-5,5,8,8-tetramethyl-7-oxo-6H-naphthalen-2-yl]ethenyl]benzoate?

The IUPAC name of ethyl 4-[(E)-2-[3-(hydroxymethyl)-5,5,8,8-tetramethyl-7-oxo-6H-naphthalen-2-yl]ethenyl]benzoate (CID 23518603) is ethyl 4-[(E)-2-[3-(hydroxymethyl)-5,5,8,8-tetramethyl-7-oxo-6H-naphthalen-2-yl]ethenyl]benzoate.

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

The canonical SMILES for ethyl 4-[(E)-2-[3-(hydroxymethyl)-5,5,8,8-tetramethyl-7-oxo-6H-naphthalen-2-yl]ethenyl]benzoate is CCOC(=O)c1ccc(/C=C/c2cc3c(cc2CO)C(C)(C)CC(=O)C3(C)C)cc1.

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

The InChIKey is FJHLRYQELYSUDV-FMIVXFBMSA-N. The full InChI is InChI=1S/C26H30O4/c1-6-30-24(29)18-10-7-17(8-11-18)9-12-19-13-22-21(14-20(19)16-27)25(2,3)15-23(28)26(22,4)5/h7-14,27H,6,15-16H2,1-5H3/b12-9+.

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

ethyl 4-[(E)-2-[3-(hydroxymethyl)-5,5,8,8-tetramethyl-7-oxo-6H-naphthalen-2-yl]ethenyl]benzoate has a molecular weight of 406.52 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(E)-2-[3-(hydroxymethyl)-5,5,8,8-tetramethyl-7-oxo-6H-naphthalen-2-yl]ethenyl]benzoate is sourced from PubChem (CID 23518603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).