tert-butyl 3-[2-[4-[7-[4-(4-acetamidobutoxy)phenyl]-9,9-bis[3-(2-methoxyethoxy)propyl]fluoren-2-yl]phenoxy]ethoxy]propanoate

C52H69NO10 — CID 58473691

About tert-butyl 3-[2-[4-[7-[4-(4-acetamidobutoxy)phenyl]-9,9-bis[3-(2-methoxyethoxy)propyl]fluoren-2-yl]phenoxy]ethoxy]propanoate

tert-butyl 3-[2-[4-[7-[4-(4-acetamidobutoxy)phenyl]-9,9-bis[3-(2-methoxyethoxy)propyl]fluoren-2-yl]phenoxy]ethoxy]propanoate (PubChem CID 58473691) has the molecular formula C52H69NO10 and a molecular weight of 868.12 g/mol. Its IUPAC name is tert-butyl 3-[2-[4-[7-[4-(4-acetamidobutoxy)phenyl]-9,9-bis[3-(2-methoxyethoxy)propyl]fluoren-2-yl]phenoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[4-[7-[4-(4-acetamidobutoxy)phenyl]-9,9-bis[3-(2-methoxyethoxy)propyl]fluoren-2-yl]phenoxy]ethoxy]propanoate
• PubChem CID: 58473691
• Molecular Formula: C52H69NO10
• Molecular Weight: 868.12 g/mol
• Exact Mass: 867.49
• IUPAC Name: tert-butyl 3-[2-[4-[7-[4-(4-acetamidobutoxy)phenyl]-9,9-bis[3-(2-methoxyethoxy)propyl]fluoren-2-yl]phenoxy]ethoxy]propanoate
• SMILES: COCCOCCCC1(CCCOCCOC)c2cc(-c3ccc(OCCCCNC(C)=O)cc3)ccc2-c2ccc(-c3ccc(OCCOCCC(=O)OC(C)(C)C)cc3)cc21
• InChI: InChI=1S/C52H69NO10/c1-39(54)53-26-7-8-29-61-44-17-11-40(12-18-44)42-15-21-46-47-22-16-43(41-13-19-45(20-14-41)62-36-35-60-30-23-50(55)63-51(2,3)4)38-49(47)52(48(46)37-42,24-9-27-58-33-31-56-5)25-10-28-59-34-32-57-6/h11-22,37-38H,7-10,23-36H2,1-6H3,(H,53,54)
• InChIKey: AQZJTRBTGSKLFM-UHFFFAOYSA-N
• XLogP: 9.60
• TPSA: 120.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 29
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.12
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[4-[7-[4-(4-acetamidobutoxy)phenyl]-9,9-bis[3-(2-methoxyethoxy)propyl]fluoren-2-yl]phenoxy]ethoxy]propanoate?

The IUPAC name of tert-butyl 3-[2-[4-[7-[4-(4-acetamidobutoxy)phenyl]-9,9-bis[3-(2-methoxyethoxy)propyl]fluoren-2-yl]phenoxy]ethoxy]propanoate (CID 58473691) is tert-butyl 3-[2-[4-[7-[4-(4-acetamidobutoxy)phenyl]-9,9-bis[3-(2-methoxyethoxy)propyl]fluoren-2-yl]phenoxy]ethoxy]propanoate.

What is the SMILES notation for tert-butyl 3-[2-[4-[7-[4-(4-acetamidobutoxy)phenyl]-9,9-bis[3-(2-methoxyethoxy)propyl]fluoren-2-yl]phenoxy]ethoxy]propanoate?

The canonical SMILES for tert-butyl 3-[2-[4-[7-[4-(4-acetamidobutoxy)phenyl]-9,9-bis[3-(2-methoxyethoxy)propyl]fluoren-2-yl]phenoxy]ethoxy]propanoate is COCCOCCCC1(CCCOCCOC)c2cc(-c3ccc(OCCCCNC(C)=O)cc3)ccc2-c2ccc(-c3ccc(OCCOCCC(=O)OC(C)(C)C)cc3)cc21.

What is the InChIKey of tert-butyl 3-[2-[4-[7-[4-(4-acetamidobutoxy)phenyl]-9,9-bis[3-(2-methoxyethoxy)propyl]fluoren-2-yl]phenoxy]ethoxy]propanoate?

The InChIKey is AQZJTRBTGSKLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H69NO10/c1-39(54)53-26-7-8-29-61-44-17-11-40(12-18-44)42-15-21-46-47-22-16-43(41-13-19-45(20-14-41)62-36-35-60-30-23-50(55)63-51(2,3)4)38-49(47)52(48(46)37-42,24-9-27-58-33-31-56-5)25-10-28-59-34-32-57-6/h11-22,37-38H,7-10,23-36H2,1-6H3,(H,53,54).

What are the key properties of tert-butyl 3-[2-[4-[7-[4-(4-acetamidobutoxy)phenyl]-9,9-bis[3-(2-methoxyethoxy)propyl]fluoren-2-yl]phenoxy]ethoxy]propanoate?

tert-butyl 3-[2-[4-[7-[4-(4-acetamidobutoxy)phenyl]-9,9-bis[3-(2-methoxyethoxy)propyl]fluoren-2-yl]phenoxy]ethoxy]propanoate has a molecular weight of 868.12 g/mol, XLogP of 9.60, 29 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[4-[7-[4-(4-acetamidobutoxy)phenyl]-9,9-bis[3-(2-methoxyethoxy)propyl]fluoren-2-yl]phenoxy]ethoxy]propanoate is sourced from PubChem (CID 58473691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).