[(4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 8-[bis(4-fluorophenyl)methylidene]-9-methyl-3,5-dioxodec-6-enoate

C44H44F2O4 — CID 54363382

About [(4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 8-[bis(4-fluorophenyl)methylidene]-9-methyl-3,5-dioxodec-6-enoate

[(4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 8-[bis(4-fluorophenyl)methylidene]-9-methyl-3,5-dioxodec-6-enoate (PubChem CID 54363382) has the molecular formula C44H44F2O4 and a molecular weight of 674.83 g/mol. Its IUPAC name is [(4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 8-[bis(4-fluorophenyl)methylidene]-9-methyl-3,5-dioxodec-6-enoate.

Molecular Properties

• Compound Name: [(4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 8-[bis(4-fluorophenyl)methylidene]-9-methyl-3,5-dioxodec-6-enoate
• PubChem CID: 54363382
• Molecular Formula: C44H44F2O4
• Molecular Weight: 674.83 g/mol
• Exact Mass: 674.32
• IUPAC Name: [(4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 8-[bis(4-fluorophenyl)methylidene]-9-methyl-3,5-dioxodec-6-enoate
• SMILES: CC(C)C(C=CC(=O)CC(=O)CC(=O)OC1C2CC[C@](C)(C1c1cccc3ccccc13)C2(C)C)=C(c1ccc(F)cc1)c1ccc(F)cc1
• InChI: InChI=1S/C44H44F2O4/c1-27(2)35(40(29-13-17-31(45)18-14-29)30-15-19-32(46)20-16-30)22-21-33(47)25-34(48)26-39(49)50-42-38-23-24-44(5,43(38,3)4)41(42)37-12-8-10-28-9-6-7-11-36(28)37/h6-22,27,38,41-42H,23-26H2,1-5H3/t38?,41?,42?,44-/m1/s1
• InChIKey: UOBGMHSGVCTHBX-FZNUKAEMSA-N
• XLogP: 10.20
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.83
LogP ≤ 5	10.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 8-[bis(4-fluorophenyl)methylidene]-9-methyl-3,5-dioxodec-6-enoate?

The IUPAC name of [(4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 8-[bis(4-fluorophenyl)methylidene]-9-methyl-3,5-dioxodec-6-enoate (CID 54363382) is [(4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 8-[bis(4-fluorophenyl)methylidene]-9-methyl-3,5-dioxodec-6-enoate.

What is the SMILES notation for [(4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 8-[bis(4-fluorophenyl)methylidene]-9-methyl-3,5-dioxodec-6-enoate?

The canonical SMILES for [(4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 8-[bis(4-fluorophenyl)methylidene]-9-methyl-3,5-dioxodec-6-enoate is CC(C)C(C=CC(=O)CC(=O)CC(=O)OC1C2CC[C@](C)(C1c1cccc3ccccc13)C2(C)C)=C(c1ccc(F)cc1)c1ccc(F)cc1.

What is the InChIKey of [(4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 8-[bis(4-fluorophenyl)methylidene]-9-methyl-3,5-dioxodec-6-enoate?

The InChIKey is UOBGMHSGVCTHBX-FZNUKAEMSA-N. The full InChI is InChI=1S/C44H44F2O4/c1-27(2)35(40(29-13-17-31(45)18-14-29)30-15-19-32(46)20-16-30)22-21-33(47)25-34(48)26-39(49)50-42-38-23-24-44(5,43(38,3)4)41(42)37-12-8-10-28-9-6-7-11-36(28)37/h6-22,27,38,41-42H,23-26H2,1-5H3/t38?,41?,42?,44-/m1/s1.

What are the key properties of [(4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 8-[bis(4-fluorophenyl)methylidene]-9-methyl-3,5-dioxodec-6-enoate?

[(4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 8-[bis(4-fluorophenyl)methylidene]-9-methyl-3,5-dioxodec-6-enoate has a molecular weight of 674.83 g/mol, XLogP of 10.20, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 8-[bis(4-fluorophenyl)methylidene]-9-methyl-3,5-dioxodec-6-enoate is sourced from PubChem (CID 54363382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).