[3-[4-[9-[4-(2-hydroxybutoxy)phenyl]fluoren-9-yl]phenoxy]-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] 6-propanoylcyclohex-3-ene-1-carboxylate

C48H51NO10 — CID 153420074

About [3-[4-[9-[4-(2-hydroxybutoxy)phenyl]fluoren-9-yl]phenoxy]-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] 6-propanoylcyclohex-3-ene-1-carboxylate

[3-[4-[9-[4-(2-hydroxybutoxy)phenyl]fluoren-9-yl]phenoxy]-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] 6-propanoylcyclohex-3-ene-1-carboxylate (PubChem CID 153420074) has the molecular formula C48H51NO10 and a molecular weight of 801.93 g/mol. Its IUPAC name is [3-[4-[9-[4-(2-hydroxybutoxy)phenyl]fluoren-9-yl]phenoxy]-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] 6-propanoylcyclohex-3-ene-1-carboxylate.

Molecular Properties

• Compound Name: [3-[4-[9-[4-(2-hydroxybutoxy)phenyl]fluoren-9-yl]phenoxy]-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] 6-propanoylcyclohex-3-ene-1-carboxylate
• PubChem CID: 153420074
• Molecular Formula: C48H51NO10
• Molecular Weight: 801.93 g/mol
• Exact Mass: 801.35
• IUPAC Name: [3-[4-[9-[4-(2-hydroxybutoxy)phenyl]fluoren-9-yl]phenoxy]-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] 6-propanoylcyclohex-3-ene-1-carboxylate
• SMILES: C=CC(=O)OCCNC(=O)OC(COC(=O)C1CC=CCC1C(=O)CC)COc1ccc(C2(c3ccc(OCC(O)CC)cc3)c3ccccc3-c3ccccc32)cc1
• InChI: InChI=1S/C48H51NO10/c1-4-34(50)29-56-35-23-19-32(20-24-35)48(42-17-11-9-13-38(42)39-14-10-12-18-43(39)48)33-21-25-36(26-22-33)57-30-37(59-47(54)49-27-28-55-45(52)6-3)31-58-46(53)41-16-8-7-15-40(41)44(51)5-2/h6-14,17-26,34,37,40-41,50H,3-5,15-16,27-31H2,1-2H3,(H,49,54)
• InChIKey: DAEXKKPPVBVCEE-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 146.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.93
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[4-[9-[4-(2-hydroxybutoxy)phenyl]fluoren-9-yl]phenoxy]-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] 6-propanoylcyclohex-3-ene-1-carboxylate?

The IUPAC name of [3-[4-[9-[4-(2-hydroxybutoxy)phenyl]fluoren-9-yl]phenoxy]-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] 6-propanoylcyclohex-3-ene-1-carboxylate (CID 153420074) is [3-[4-[9-[4-(2-hydroxybutoxy)phenyl]fluoren-9-yl]phenoxy]-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] 6-propanoylcyclohex-3-ene-1-carboxylate.

What is the SMILES notation for [3-[4-[9-[4-(2-hydroxybutoxy)phenyl]fluoren-9-yl]phenoxy]-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] 6-propanoylcyclohex-3-ene-1-carboxylate?

The canonical SMILES for [3-[4-[9-[4-(2-hydroxybutoxy)phenyl]fluoren-9-yl]phenoxy]-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] 6-propanoylcyclohex-3-ene-1-carboxylate is C=CC(=O)OCCNC(=O)OC(COC(=O)C1CC=CCC1C(=O)CC)COc1ccc(C2(c3ccc(OCC(O)CC)cc3)c3ccccc3-c3ccccc32)cc1.

What is the InChIKey of [3-[4-[9-[4-(2-hydroxybutoxy)phenyl]fluoren-9-yl]phenoxy]-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] 6-propanoylcyclohex-3-ene-1-carboxylate?

The InChIKey is DAEXKKPPVBVCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H51NO10/c1-4-34(50)29-56-35-23-19-32(20-24-35)48(42-17-11-9-13-38(42)39-14-10-12-18-43(39)48)33-21-25-36(26-22-33)57-30-37(59-47(54)49-27-28-55-45(52)6-3)31-58-46(53)41-16-8-7-15-40(41)44(51)5-2/h6-14,17-26,34,37,40-41,50H,3-5,15-16,27-31H2,1-2H3,(H,49,54).

What are the key properties of [3-[4-[9-[4-(2-hydroxybutoxy)phenyl]fluoren-9-yl]phenoxy]-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] 6-propanoylcyclohex-3-ene-1-carboxylate?

[3-[4-[9-[4-(2-hydroxybutoxy)phenyl]fluoren-9-yl]phenoxy]-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] 6-propanoylcyclohex-3-ene-1-carboxylate has a molecular weight of 801.93 g/mol, XLogP of 7.51, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[9-[4-(2-hydroxybutoxy)phenyl]fluoren-9-yl]phenoxy]-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] 6-propanoylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 153420074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).