benzoyl 4-[3-(2-fluorophenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-2-methylbenzoate

C35H33FO3 — CID 87962436

About benzoyl 4-[3-(2-fluorophenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-2-methylbenzoate

benzoyl 4-[3-(2-fluorophenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-2-methylbenzoate (PubChem CID 87962436) has the molecular formula C35H33FO3 and a molecular weight of 520.64 g/mol. Its IUPAC name is benzoyl 4-[3-(2-fluorophenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-2-methylbenzoate.

Molecular Properties

• Compound Name: benzoyl 4-[3-(2-fluorophenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-2-methylbenzoate
• PubChem CID: 87962436
• Molecular Formula: C35H33FO3
• Molecular Weight: 520.64 g/mol
• Exact Mass: 520.24
• IUPAC Name: benzoyl 4-[3-(2-fluorophenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-2-methylbenzoate
• SMILES: Cc1cc(-c2cc3c(cc2-c2ccccc2F)C(C)(C)CCC3(C)C)ccc1C(=O)OC(=O)c1ccccc1
• InChI: InChI=1S/C35H33FO3/c1-22-19-24(15-16-25(22)33(38)39-32(37)23-11-7-6-8-12-23)27-20-29-30(35(4,5)18-17-34(29,2)3)21-28(27)26-13-9-10-14-31(26)36/h6-16,19-21H,17-18H2,1-5H3
• InChIKey: YGTHCFAMUDXASF-UHFFFAOYSA-N
• XLogP: 8.81
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.64
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzoyl 4-[3-(2-fluorophenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-2-methylbenzoate?

The IUPAC name of benzoyl 4-[3-(2-fluorophenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-2-methylbenzoate (CID 87962436) is benzoyl 4-[3-(2-fluorophenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-2-methylbenzoate.

What is the SMILES notation for benzoyl 4-[3-(2-fluorophenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-2-methylbenzoate?

The canonical SMILES for benzoyl 4-[3-(2-fluorophenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-2-methylbenzoate is Cc1cc(-c2cc3c(cc2-c2ccccc2F)C(C)(C)CCC3(C)C)ccc1C(=O)OC(=O)c1ccccc1.

What is the InChIKey of benzoyl 4-[3-(2-fluorophenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-2-methylbenzoate?

The InChIKey is YGTHCFAMUDXASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FO3/c1-22-19-24(15-16-25(22)33(38)39-32(37)23-11-7-6-8-12-23)27-20-29-30(35(4,5)18-17-34(29,2)3)21-28(27)26-13-9-10-14-31(26)36/h6-16,19-21H,17-18H2,1-5H3.

What are the key properties of benzoyl 4-[3-(2-fluorophenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-2-methylbenzoate?

benzoyl 4-[3-(2-fluorophenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-2-methylbenzoate has a molecular weight of 520.64 g/mol, XLogP of 8.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for benzoyl 4-[3-(2-fluorophenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-2-methylbenzoate is sourced from PubChem (CID 87962436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).