methyl 3,5-difluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate

C28H36F2O2 — CID 22383391

About methyl 3,5-difluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate

methyl 3,5-difluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate (PubChem CID 22383391) has the molecular formula C28H36F2O2 and a molecular weight of 442.59 g/mol. Its IUPAC name is methyl 3,5-difluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3,5-difluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate
• PubChem CID: 22383391
• Molecular Formula: C28H36F2O2
• Molecular Weight: 442.59 g/mol
• Exact Mass: 442.27
• IUPAC Name: methyl 3,5-difluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate
• SMILES: CCCCCCC1CCC2CC(c3ccc4cc(C(=O)OC)c(F)cc4c3F)CCC2C1
• InChI: InChI=1S/C28H36F2O2/c1-3-4-5-6-7-18-8-9-20-15-21(11-10-19(20)14-18)23-13-12-22-16-25(28(31)32-2)26(29)17-24(22)27(23)30/h12-13,16-21H,3-11,14-15H2,1-2H3
• InChIKey: RABSEVCGPVXRDE-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.59
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-difluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate?

The IUPAC name of methyl 3,5-difluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate (CID 22383391) is methyl 3,5-difluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate.

What is the SMILES notation for methyl 3,5-difluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate?

The canonical SMILES for methyl 3,5-difluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate is CCCCCCC1CCC2CC(c3ccc4cc(C(=O)OC)c(F)cc4c3F)CCC2C1.

What is the InChIKey of methyl 3,5-difluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate?

The InChIKey is RABSEVCGPVXRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2O2/c1-3-4-5-6-7-18-8-9-20-15-21(11-10-19(20)14-18)23-13-12-22-16-25(28(31)32-2)26(29)17-24(22)27(23)30/h12-13,16-21H,3-11,14-15H2,1-2H3.

What are the key properties of methyl 3,5-difluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate?

methyl 3,5-difluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate has a molecular weight of 442.59 g/mol, XLogP of 8.18, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3,5-difluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate is sourced from PubChem (CID 22383391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).