[(2S)-octan-2-yl] 6-[4-[4-[6-(2,2,2-trifluoroacetyl)oxyhexoxy]phenyl]benzoyl]oxynaphthalene-2-carboxylate

C40H43F3O7 — CID 102152067

About [(2S)-octan-2-yl] 6-[4-[4-[6-(2,2,2-trifluoroacetyl)oxyhexoxy]phenyl]benzoyl]oxynaphthalene-2-carboxylate

[(2S)-octan-2-yl] 6-[4-[4-[6-(2,2,2-trifluoroacetyl)oxyhexoxy]phenyl]benzoyl]oxynaphthalene-2-carboxylate (PubChem CID 102152067) has the molecular formula C40H43F3O7 and a molecular weight of 692.77 g/mol. Its IUPAC name is [(2S)-octan-2-yl] 6-[4-[4-[6-(2,2,2-trifluoroacetyl)oxyhexoxy]phenyl]benzoyl]oxynaphthalene-2-carboxylate.

Molecular Properties

• Compound Name: [(2S)-octan-2-yl] 6-[4-[4-[6-(2,2,2-trifluoroacetyl)oxyhexoxy]phenyl]benzoyl]oxynaphthalene-2-carboxylate
• PubChem CID: 102152067
• Molecular Formula: C40H43F3O7
• Molecular Weight: 692.77 g/mol
• Exact Mass: 692.30
• IUPAC Name: [(2S)-octan-2-yl] 6-[4-[4-[6-(2,2,2-trifluoroacetyl)oxyhexoxy]phenyl]benzoyl]oxynaphthalene-2-carboxylate
• SMILES: CCCCCC[C@H](C)OC(=O)c1ccc2cc(OC(=O)c3ccc(-c4ccc(OCCCCCCOC(=O)C(F)(F)F)cc4)cc3)ccc2c1
• InChI: InChI=1S/C40H43F3O7/c1-3-4-5-8-11-28(2)49-38(45)34-17-16-33-27-36(23-20-32(33)26-34)50-37(44)31-14-12-29(13-15-31)30-18-21-35(22-19-30)47-24-9-6-7-10-25-48-39(46)40(41,42)43/h12-23,26-28H,3-11,24-25H2,1-2H3/t28-/m0/s1
• InChIKey: SDPMSRAIAWQNJT-NDEPHWFRSA-N
• XLogP: 10.29
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.77
LogP ≤ 5	10.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-octan-2-yl] 6-[4-[4-[6-(2,2,2-trifluoroacetyl)oxyhexoxy]phenyl]benzoyl]oxynaphthalene-2-carboxylate?

The IUPAC name of [(2S)-octan-2-yl] 6-[4-[4-[6-(2,2,2-trifluoroacetyl)oxyhexoxy]phenyl]benzoyl]oxynaphthalene-2-carboxylate (CID 102152067) is [(2S)-octan-2-yl] 6-[4-[4-[6-(2,2,2-trifluoroacetyl)oxyhexoxy]phenyl]benzoyl]oxynaphthalene-2-carboxylate.

What is the SMILES notation for [(2S)-octan-2-yl] 6-[4-[4-[6-(2,2,2-trifluoroacetyl)oxyhexoxy]phenyl]benzoyl]oxynaphthalene-2-carboxylate?

The canonical SMILES for [(2S)-octan-2-yl] 6-[4-[4-[6-(2,2,2-trifluoroacetyl)oxyhexoxy]phenyl]benzoyl]oxynaphthalene-2-carboxylate is CCCCCC[C@H](C)OC(=O)c1ccc2cc(OC(=O)c3ccc(-c4ccc(OCCCCCCOC(=O)C(F)(F)F)cc4)cc3)ccc2c1.

What is the InChIKey of [(2S)-octan-2-yl] 6-[4-[4-[6-(2,2,2-trifluoroacetyl)oxyhexoxy]phenyl]benzoyl]oxynaphthalene-2-carboxylate?

The InChIKey is SDPMSRAIAWQNJT-NDEPHWFRSA-N. The full InChI is InChI=1S/C40H43F3O7/c1-3-4-5-8-11-28(2)49-38(45)34-17-16-33-27-36(23-20-32(33)26-34)50-37(44)31-14-12-29(13-15-31)30-18-21-35(22-19-30)47-24-9-6-7-10-25-48-39(46)40(41,42)43/h12-23,26-28H,3-11,24-25H2,1-2H3/t28-/m0/s1.

What are the key properties of [(2S)-octan-2-yl] 6-[4-[4-[6-(2,2,2-trifluoroacetyl)oxyhexoxy]phenyl]benzoyl]oxynaphthalene-2-carboxylate?

[(2S)-octan-2-yl] 6-[4-[4-[6-(2,2,2-trifluoroacetyl)oxyhexoxy]phenyl]benzoyl]oxynaphthalene-2-carboxylate has a molecular weight of 692.77 g/mol, XLogP of 10.29, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-octan-2-yl] 6-[4-[4-[6-(2,2,2-trifluoroacetyl)oxyhexoxy]phenyl]benzoyl]oxynaphthalene-2-carboxylate is sourced from PubChem (CID 102152067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).