ethyl 5-[9-[3-ethoxycarbonyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-di(propan-2-yl)fluoren-9-yl]-2-[2-[2-(2-methylperoxyethoxy)ethoxy]ethyl]benzoate

C51H66O12 — CID 166764828

About ethyl 5-[9-[3-ethoxycarbonyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-di(propan-2-yl)fluoren-9-yl]-2-[2-[2-(2-methylperoxyethoxy)ethoxy]ethyl]benzoate

ethyl 5-[9-[3-ethoxycarbonyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-di(propan-2-yl)fluoren-9-yl]-2-[2-[2-(2-methylperoxyethoxy)ethoxy]ethyl]benzoate (PubChem CID 166764828) has the molecular formula C51H66O12 and a molecular weight of 871.08 g/mol. Its IUPAC name is ethyl 5-[9-[3-ethoxycarbonyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-di(propan-2-yl)fluoren-9-yl]-2-[2-[2-(2-methylperoxyethoxy)ethoxy]ethyl]benzoate.

Molecular Properties

• Compound Name: ethyl 5-[9-[3-ethoxycarbonyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-di(propan-2-yl)fluoren-9-yl]-2-[2-[2-(2-methylperoxyethoxy)ethoxy]ethyl]benzoate
• PubChem CID: 166764828
• Molecular Formula: C51H66O12
• Molecular Weight: 871.08 g/mol
• Exact Mass: 870.46
• IUPAC Name: ethyl 5-[9-[3-ethoxycarbonyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-di(propan-2-yl)fluoren-9-yl]-2-[2-[2-(2-methylperoxyethoxy)ethoxy]ethyl]benzoate
• SMILES: CCOC(=O)c1cc(C2(c3ccc(OCCOCCOCCOC)c(C(=O)OCC)c3)c3cc(C(C)C)ccc3-c3ccc(C(C)C)cc32)ccc1CCOCCOCCOOC
• InChI: InChI=1S/C51H66O12/c1-9-60-49(52)44-33-40(14-11-37(44)19-20-56-23-24-59-28-30-63-55-8)51(46-31-38(35(3)4)12-16-42(46)43-17-13-39(36(5)6)32-47(43)51)41-15-18-48(45(34-41)50(53)61-10-2)62-29-27-58-26-25-57-22-21-54-7/h11-18,31-36H,9-10,19-30H2,1-8H3
• InChIKey: LSCITACYNJJPCD-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 126.44 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.08
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[9-[3-ethoxycarbonyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-di(propan-2-yl)fluoren-9-yl]-2-[2-[2-(2-methylperoxyethoxy)ethoxy]ethyl]benzoate?

The IUPAC name of ethyl 5-[9-[3-ethoxycarbonyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-di(propan-2-yl)fluoren-9-yl]-2-[2-[2-(2-methylperoxyethoxy)ethoxy]ethyl]benzoate (CID 166764828) is ethyl 5-[9-[3-ethoxycarbonyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-di(propan-2-yl)fluoren-9-yl]-2-[2-[2-(2-methylperoxyethoxy)ethoxy]ethyl]benzoate.

What is the SMILES notation for ethyl 5-[9-[3-ethoxycarbonyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-di(propan-2-yl)fluoren-9-yl]-2-[2-[2-(2-methylperoxyethoxy)ethoxy]ethyl]benzoate?

The canonical SMILES for ethyl 5-[9-[3-ethoxycarbonyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-di(propan-2-yl)fluoren-9-yl]-2-[2-[2-(2-methylperoxyethoxy)ethoxy]ethyl]benzoate is CCOC(=O)c1cc(C2(c3ccc(OCCOCCOCCOC)c(C(=O)OCC)c3)c3cc(C(C)C)ccc3-c3ccc(C(C)C)cc32)ccc1CCOCCOCCOOC.

What is the InChIKey of ethyl 5-[9-[3-ethoxycarbonyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-di(propan-2-yl)fluoren-9-yl]-2-[2-[2-(2-methylperoxyethoxy)ethoxy]ethyl]benzoate?

The InChIKey is LSCITACYNJJPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H66O12/c1-9-60-49(52)44-33-40(14-11-37(44)19-20-56-23-24-59-28-30-63-55-8)51(46-31-38(35(3)4)12-16-42(46)43-17-13-39(36(5)6)32-47(43)51)41-15-18-48(45(34-41)50(53)61-10-2)62-29-27-58-26-25-57-22-21-54-7/h11-18,31-36H,9-10,19-30H2,1-8H3.

What are the key properties of ethyl 5-[9-[3-ethoxycarbonyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-di(propan-2-yl)fluoren-9-yl]-2-[2-[2-(2-methylperoxyethoxy)ethoxy]ethyl]benzoate?

ethyl 5-[9-[3-ethoxycarbonyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-di(propan-2-yl)fluoren-9-yl]-2-[2-[2-(2-methylperoxyethoxy)ethoxy]ethyl]benzoate has a molecular weight of 871.08 g/mol, XLogP of 8.86, 28 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[9-[3-ethoxycarbonyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-di(propan-2-yl)fluoren-9-yl]-2-[2-[2-(2-methylperoxyethoxy)ethoxy]ethyl]benzoate is sourced from PubChem (CID 166764828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).