ethyl 5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-[3-(trifluoromethyl)phenyl]pent-2-enoate

C28H33F3O2 — CID 54417307

About ethyl 5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-[3-(trifluoromethyl)phenyl]pent-2-enoate

ethyl 5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-[3-(trifluoromethyl)phenyl]pent-2-enoate (PubChem CID 54417307) has the molecular formula C28H33F3O2 and a molecular weight of 458.56 g/mol. Its IUPAC name is ethyl 5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-[3-(trifluoromethyl)phenyl]pent-2-enoate.

Molecular Properties

• Compound Name: ethyl 5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-[3-(trifluoromethyl)phenyl]pent-2-enoate
• PubChem CID: 54417307
• Molecular Formula: C28H33F3O2
• Molecular Weight: 458.56 g/mol
• Exact Mass: 458.24
• IUPAC Name: ethyl 5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-[3-(trifluoromethyl)phenyl]pent-2-enoate
• SMILES: CCOC(=O)C(=CCCc1ccc2c(c1)C(C)(C)CCC2(C)C)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C28H33F3O2/c1-6-33-25(32)22(20-10-8-11-21(18-20)28(29,30)31)12-7-9-19-13-14-23-24(17-19)27(4,5)16-15-26(23,2)3/h8,10-14,17-18H,6-7,9,15-16H2,1-5H3
• InChIKey: VYIPSQGOIYISJU-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.56
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-[3-(trifluoromethyl)phenyl]pent-2-enoate?

The IUPAC name of ethyl 5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-[3-(trifluoromethyl)phenyl]pent-2-enoate (CID 54417307) is ethyl 5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-[3-(trifluoromethyl)phenyl]pent-2-enoate.

What is the SMILES notation for ethyl 5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-[3-(trifluoromethyl)phenyl]pent-2-enoate?

The canonical SMILES for ethyl 5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-[3-(trifluoromethyl)phenyl]pent-2-enoate is CCOC(=O)C(=CCCc1ccc2c(c1)C(C)(C)CCC2(C)C)c1cccc(C(F)(F)F)c1.

What is the InChIKey of ethyl 5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-[3-(trifluoromethyl)phenyl]pent-2-enoate?

The InChIKey is VYIPSQGOIYISJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3O2/c1-6-33-25(32)22(20-10-8-11-21(18-20)28(29,30)31)12-7-9-19-13-14-23-24(17-19)27(4,5)16-15-26(23,2)3/h8,10-14,17-18H,6-7,9,15-16H2,1-5H3.

What are the key properties of ethyl 5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-[3-(trifluoromethyl)phenyl]pent-2-enoate?

ethyl 5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-[3-(trifluoromethyl)phenyl]pent-2-enoate has a molecular weight of 458.56 g/mol, XLogP of 7.63, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-[3-(trifluoromethyl)phenyl]pent-2-enoate is sourced from PubChem (CID 54417307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).