[2-methyl-3-[2-[4-[9-[4-[2-(2-methyl-3-prop-2-enoyloxypropoxy)ethoxy]phenyl]fluoren-9-yl]phenoxy]ethoxy]propyl] prop-2-enoate

C43H46O8 — CID 59702756

About [2-methyl-3-[2-[4-[9-[4-[2-(2-methyl-3-prop-2-enoyloxypropoxy)ethoxy]phenyl]fluoren-9-yl]phenoxy]ethoxy]propyl] prop-2-enoate

[2-methyl-3-[2-[4-[9-[4-[2-(2-methyl-3-prop-2-enoyloxypropoxy)ethoxy]phenyl]fluoren-9-yl]phenoxy]ethoxy]propyl] prop-2-enoate (PubChem CID 59702756) has the molecular formula C43H46O8 and a molecular weight of 690.83 g/mol. Its IUPAC name is [2-methyl-3-[2-[4-[9-[4-[2-(2-methyl-3-prop-2-enoyloxypropoxy)ethoxy]phenyl]fluoren-9-yl]phenoxy]ethoxy]propyl] prop-2-enoate.

Molecular Properties

• Compound Name: [2-methyl-3-[2-[4-[9-[4-[2-(2-methyl-3-prop-2-enoyloxypropoxy)ethoxy]phenyl]fluoren-9-yl]phenoxy]ethoxy]propyl] prop-2-enoate
• PubChem CID: 59702756
• Molecular Formula: C43H46O8
• Molecular Weight: 690.83 g/mol
• Exact Mass: 690.32
• IUPAC Name: [2-methyl-3-[2-[4-[9-[4-[2-(2-methyl-3-prop-2-enoyloxypropoxy)ethoxy]phenyl]fluoren-9-yl]phenoxy]ethoxy]propyl] prop-2-enoate
• SMILES: C=CC(=O)OCC(C)COCCOc1ccc(C2(c3ccc(OCCOCC(C)COC(=O)C=C)cc3)c3ccccc3-c3ccccc32)cc1
• InChI: InChI=1S/C43H46O8/c1-5-41(44)50-29-31(3)27-46-23-25-48-35-19-15-33(16-20-35)43(39-13-9-7-11-37(39)38-12-8-10-14-40(38)43)34-17-21-36(22-18-34)49-26-24-47-28-32(4)30-51-42(45)6-2/h5-22,31-32H,1-2,23-30H2,3-4H3
• InChIKey: DVIDSQKKNYGKIO-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.83
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-[2-[4-[9-[4-[2-(2-methyl-3-prop-2-enoyloxypropoxy)ethoxy]phenyl]fluoren-9-yl]phenoxy]ethoxy]propyl] prop-2-enoate?

The IUPAC name of [2-methyl-3-[2-[4-[9-[4-[2-(2-methyl-3-prop-2-enoyloxypropoxy)ethoxy]phenyl]fluoren-9-yl]phenoxy]ethoxy]propyl] prop-2-enoate (CID 59702756) is [2-methyl-3-[2-[4-[9-[4-[2-(2-methyl-3-prop-2-enoyloxypropoxy)ethoxy]phenyl]fluoren-9-yl]phenoxy]ethoxy]propyl] prop-2-enoate.

What is the SMILES notation for [2-methyl-3-[2-[4-[9-[4-[2-(2-methyl-3-prop-2-enoyloxypropoxy)ethoxy]phenyl]fluoren-9-yl]phenoxy]ethoxy]propyl] prop-2-enoate?

The canonical SMILES for [2-methyl-3-[2-[4-[9-[4-[2-(2-methyl-3-prop-2-enoyloxypropoxy)ethoxy]phenyl]fluoren-9-yl]phenoxy]ethoxy]propyl] prop-2-enoate is C=CC(=O)OCC(C)COCCOc1ccc(C2(c3ccc(OCCOCC(C)COC(=O)C=C)cc3)c3ccccc3-c3ccccc32)cc1.

What is the InChIKey of [2-methyl-3-[2-[4-[9-[4-[2-(2-methyl-3-prop-2-enoyloxypropoxy)ethoxy]phenyl]fluoren-9-yl]phenoxy]ethoxy]propyl] prop-2-enoate?

The InChIKey is DVIDSQKKNYGKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46O8/c1-5-41(44)50-29-31(3)27-46-23-25-48-35-19-15-33(16-20-35)43(39-13-9-7-11-37(39)38-12-8-10-14-40(38)43)34-17-21-36(22-18-34)49-26-24-47-28-32(4)30-51-42(45)6-2/h5-22,31-32H,1-2,23-30H2,3-4H3.

What are the key properties of [2-methyl-3-[2-[4-[9-[4-[2-(2-methyl-3-prop-2-enoyloxypropoxy)ethoxy]phenyl]fluoren-9-yl]phenoxy]ethoxy]propyl] prop-2-enoate?

[2-methyl-3-[2-[4-[9-[4-[2-(2-methyl-3-prop-2-enoyloxypropoxy)ethoxy]phenyl]fluoren-9-yl]phenoxy]ethoxy]propyl] prop-2-enoate has a molecular weight of 690.83 g/mol, XLogP of 7.57, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-3-[2-[4-[9-[4-[2-(2-methyl-3-prop-2-enoyloxypropoxy)ethoxy]phenyl]fluoren-9-yl]phenoxy]ethoxy]propyl] prop-2-enoate is sourced from PubChem (CID 59702756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).