[2,3,5-trifluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate

C34H31F3O10 — CID 160623943

About [2,3,5-trifluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate

[2,3,5-trifluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate (PubChem CID 160623943) has the molecular formula C34H31F3O10 and a molecular weight of 656.61 g/mol. Its IUPAC name is [2,3,5-trifluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate.

Molecular Properties

• Compound Name: [2,3,5-trifluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
• PubChem CID: 160623943
• Molecular Formula: C34H31F3O10
• Molecular Weight: 656.61 g/mol
• Exact Mass: 656.19
• IUPAC Name: [2,3,5-trifluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
• SMILES: C=C(C)C(=O)OCCCOc1ccc(C(=O)Oc2cc(F)c(OC(=O)c3ccc(OCCCOC(=O)C(=C)C)cc3)c(F)c2F)cc1
• InChI: InChI=1S/C34H31F3O10/c1-20(2)31(38)44-17-5-15-42-24-11-7-22(8-12-24)33(40)46-27-19-26(35)30(29(37)28(27)36)47-34(41)23-9-13-25(14-10-23)43-16-6-18-45-32(39)21(3)4/h7-14,19H,1,3,5-6,15-18H2,2,4H3
• InChIKey: VBQZETJKKKVAKD-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.61
LogP ≤ 5	6.32
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': 'halogenated_ring_1', '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 [2,3,5-trifluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate?

The IUPAC name of [2,3,5-trifluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate (CID 160623943) is [2,3,5-trifluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate.

What is the SMILES notation for [2,3,5-trifluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate?

The canonical SMILES for [2,3,5-trifluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate is C=C(C)C(=O)OCCCOc1ccc(C(=O)Oc2cc(F)c(OC(=O)c3ccc(OCCCOC(=O)C(=C)C)cc3)c(F)c2F)cc1.

What is the InChIKey of [2,3,5-trifluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate?

The InChIKey is VBQZETJKKKVAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F3O10/c1-20(2)31(38)44-17-5-15-42-24-11-7-22(8-12-24)33(40)46-27-19-26(35)30(29(37)28(27)36)47-34(41)23-9-13-25(14-10-23)43-16-6-18-45-32(39)21(3)4/h7-14,19H,1,3,5-6,15-18H2,2,4H3.

What are the key properties of [2,3,5-trifluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate?

[2,3,5-trifluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate has a molecular weight of 656.61 g/mol, XLogP of 6.32, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2,3,5-trifluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate is sourced from PubChem (CID 160623943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).