ethyl 4-[2-[5,5,8,8-tetramethyl-3-[(4-methylphenyl)methyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoate

C33H38O2 — CID 69136065

About ethyl 4-[2-[5,5,8,8-tetramethyl-3-[(4-methylphenyl)methyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoate

ethyl 4-[2-[5,5,8,8-tetramethyl-3-[(4-methylphenyl)methyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoate (PubChem CID 69136065) has the molecular formula C33H38O2 and a molecular weight of 466.67 g/mol. Its IUPAC name is ethyl 4-[2-[5,5,8,8-tetramethyl-3-[(4-methylphenyl)methyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[2-[5,5,8,8-tetramethyl-3-[(4-methylphenyl)methyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoate
• PubChem CID: 69136065
• Molecular Formula: C33H38O2
• Molecular Weight: 466.67 g/mol
• Exact Mass: 466.29
• IUPAC Name: ethyl 4-[2-[5,5,8,8-tetramethyl-3-[(4-methylphenyl)methyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoate
• SMILES: CCOC(=O)c1ccc(C=Cc2cc3c(cc2Cc2ccc(C)cc2)C(C)(C)CCC3(C)C)cc1
• InChI: InChI=1S/C33H38O2/c1-7-35-31(34)26-15-12-24(13-16-26)14-17-27-21-29-30(33(5,6)19-18-32(29,3)4)22-28(27)20-25-10-8-23(2)9-11-25/h8-17,21-22H,7,18-20H2,1-6H3
• InChIKey: JAIQMETWJRMXCC-UHFFFAOYSA-N
• XLogP: 8.28
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.67
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[5,5,8,8-tetramethyl-3-[(4-methylphenyl)methyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoate?

The IUPAC name of ethyl 4-[2-[5,5,8,8-tetramethyl-3-[(4-methylphenyl)methyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoate (CID 69136065) is ethyl 4-[2-[5,5,8,8-tetramethyl-3-[(4-methylphenyl)methyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoate.

What is the SMILES notation for ethyl 4-[2-[5,5,8,8-tetramethyl-3-[(4-methylphenyl)methyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoate?

The canonical SMILES for ethyl 4-[2-[5,5,8,8-tetramethyl-3-[(4-methylphenyl)methyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoate is CCOC(=O)c1ccc(C=Cc2cc3c(cc2Cc2ccc(C)cc2)C(C)(C)CCC3(C)C)cc1.

What is the InChIKey of ethyl 4-[2-[5,5,8,8-tetramethyl-3-[(4-methylphenyl)methyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoate?

The InChIKey is JAIQMETWJRMXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38O2/c1-7-35-31(34)26-15-12-24(13-16-26)14-17-27-21-29-30(33(5,6)19-18-32(29,3)4)22-28(27)20-25-10-8-23(2)9-11-25/h8-17,21-22H,7,18-20H2,1-6H3.

What are the key properties of ethyl 4-[2-[5,5,8,8-tetramethyl-3-[(4-methylphenyl)methyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoate?

ethyl 4-[2-[5,5,8,8-tetramethyl-3-[(4-methylphenyl)methyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoate has a molecular weight of 466.67 g/mol, XLogP of 8.28, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[5,5,8,8-tetramethyl-3-[(4-methylphenyl)methyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoate is sourced from PubChem (CID 69136065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).