3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropyl 3-(3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl)benzoate

C39H31F5N2O11 — CID 58193560

About 3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropyl 3-(3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl)benzoate

3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropyl 3-(3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl)benzoate (PubChem CID 58193560) has the molecular formula C39H31F5N2O11 and a molecular weight of 798.67 g/mol. Its IUPAC name is 3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropyl 3-(3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl)benzoate.

Molecular Properties

• Compound Name: 3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropyl 3-(3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl)benzoate
• PubChem CID: 58193560
• Molecular Formula: C39H31F5N2O11
• Molecular Weight: 798.67 g/mol
• Exact Mass: 798.18
• IUPAC Name: 3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropyl 3-(3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl)benzoate
• SMILES: O=C(/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)C(F)(F)F)cc2)cc1)OCCCOC(=O)c1cccc(N2C(=O)C3C4C(=O)NC(=O)C4C3C2=O)c1
• InChI: InChI=1S/C39H31F5N2O11/c40-38(41,39(42,43)44)16-2-17-54-25-13-9-22(10-14-25)37(53)57-26-11-6-21(7-12-26)8-15-27(47)55-18-3-19-56-36(52)23-4-1-5-24(20-23)46-34(50)30-28-29(31(30)35(46)51)33(49)45-32(28)48/h1,4-15,20,28-31H,2-3,16-19H2,(H,45,48,49)/b15-8+
• InChIKey: ACOYSEGHIXJOCJ-OVCLIPMQSA-N
• XLogP: 5.07
• TPSA: 171.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	798.67
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropyl 3-(3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl)benzoate?

The IUPAC name of 3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropyl 3-(3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl)benzoate (CID 58193560) is 3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropyl 3-(3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl)benzoate.

What is the SMILES notation for 3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropyl 3-(3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl)benzoate?

The canonical SMILES for 3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropyl 3-(3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl)benzoate is O=C(/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)C(F)(F)F)cc2)cc1)OCCCOC(=O)c1cccc(N2C(=O)C3C4C(=O)NC(=O)C4C3C2=O)c1.

What is the InChIKey of 3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropyl 3-(3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl)benzoate?

The InChIKey is ACOYSEGHIXJOCJ-OVCLIPMQSA-N. The full InChI is InChI=1S/C39H31F5N2O11/c40-38(41,39(42,43)44)16-2-17-54-25-13-9-22(10-14-25)37(53)57-26-11-6-21(7-12-26)8-15-27(47)55-18-3-19-56-36(52)23-4-1-5-24(20-23)46-34(50)30-28-29(31(30)35(46)51)33(49)45-32(28)48/h1,4-15,20,28-31H,2-3,16-19H2,(H,45,48,49)/b15-8+.

What are the key properties of 3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropyl 3-(3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl)benzoate?

3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropyl 3-(3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl)benzoate has a molecular weight of 798.67 g/mol, XLogP of 5.07, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropyl 3-(3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl)benzoate is sourced from PubChem (CID 58193560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).