[3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate

C36H37FO10 — CID 161330088

About [3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate

[3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate (PubChem CID 161330088) has the molecular formula C36H37FO10 and a molecular weight of 648.68 g/mol. Its IUPAC name is [3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate.

Molecular Properties

• Compound Name: [3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
• PubChem CID: 161330088
• Molecular Formula: C36H37FO10
• Molecular Weight: 648.68 g/mol
• Exact Mass: 648.24
• IUPAC Name: [3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
• SMILES: C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCOC(=O)C(=C)C)cc3)cc2F)cc1
• InChI: InChI=1S/C36H37FO10/c1-4-33(38)44-21-8-6-5-7-20-42-28-16-12-27(13-17-28)36(41)47-32-19-18-30(24-31(32)37)46-35(40)26-10-14-29(15-11-26)43-22-9-23-45-34(39)25(2)3/h4,10-19,24H,1-2,5-9,20-23H2,3H3
• InChIKey: GEGWEVVPZAGZPW-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.68
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate?

The IUPAC name of [3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate (CID 161330088) is [3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate.

What is the SMILES notation for [3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate?

The canonical SMILES for [3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCOC(=O)C(=C)C)cc3)cc2F)cc1.

What is the InChIKey of [3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate?

The InChIKey is GEGWEVVPZAGZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37FO10/c1-4-33(38)44-21-8-6-5-7-20-42-28-16-12-27(13-17-28)36(41)47-32-19-18-30(24-31(32)37)46-35(40)26-10-14-29(15-11-26)43-22-9-23-45-34(39)25(2)3/h4,10-19,24H,1-2,5-9,20-23H2,3H3.

What are the key properties of [3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate?

[3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate has a molecular weight of 648.68 g/mol, XLogP of 6.82, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate is sourced from PubChem (CID 161330088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).