2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]ethyl 2,5-bis[[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy]benzoate

C57H56O18 — CID 54207416

About 2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]ethyl 2,5-bis[[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy]benzoate

2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]ethyl 2,5-bis[[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy]benzoate (PubChem CID 54207416) has the molecular formula C57H56O18 and a molecular weight of 1029.06 g/mol. Its IUPAC name is 2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]ethyl 2,5-bis[[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy]benzoate.

Molecular Properties

• Compound Name: 2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]ethyl 2,5-bis[[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy]benzoate
• PubChem CID: 54207416
• Molecular Formula: C57H56O18
• Molecular Weight: 1029.06 g/mol
• Exact Mass: 1028.35
• IUPAC Name: 2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]ethyl 2,5-bis[[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy]benzoate
• SMILES: C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OCCOC(=O)c3cc(OC(=O)c4ccc(OCCCOC(=O)C=C)cc4)ccc3OC(=O)c3ccc(OCCCOC(=O)C=C)cc3)cc2)cc1
• InChI: InChI=1S/C57H56O18/c1-4-51(58)69-32-10-8-7-9-31-65-43-19-13-40(14-20-43)54(61)73-47-27-25-46(26-28-47)68-37-38-72-57(64)49-39-48(74-55(62)41-15-21-44(22-16-41)66-33-11-35-70-52(59)5-2)29-30-50(49)75-56(63)42-17-23-45(24-18-42)67-34-12-36-71-53(60)6-3/h4-6,13-30,39H,1-3,7-12,31-38H2
• InChIKey: PTMMPTHXJGSRGZ-UHFFFAOYSA-N
• XLogP: 9.24
• TPSA: 221.02 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 32
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1029.06
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]ethyl 2,5-bis[[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy]benzoate?

The IUPAC name of 2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]ethyl 2,5-bis[[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy]benzoate (CID 54207416) is 2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]ethyl 2,5-bis[[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy]benzoate.

What is the SMILES notation for 2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]ethyl 2,5-bis[[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy]benzoate?

The canonical SMILES for 2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]ethyl 2,5-bis[[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy]benzoate is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OCCOC(=O)c3cc(OC(=O)c4ccc(OCCCOC(=O)C=C)cc4)ccc3OC(=O)c3ccc(OCCCOC(=O)C=C)cc3)cc2)cc1.

What is the InChIKey of 2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]ethyl 2,5-bis[[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy]benzoate?

The InChIKey is PTMMPTHXJGSRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H56O18/c1-4-51(58)69-32-10-8-7-9-31-65-43-19-13-40(14-20-43)54(61)73-47-27-25-46(26-28-47)68-37-38-72-57(64)49-39-48(74-55(62)41-15-21-44(22-16-41)66-33-11-35-70-52(59)5-2)29-30-50(49)75-56(63)42-17-23-45(24-18-42)67-34-12-36-71-53(60)6-3/h4-6,13-30,39H,1-3,7-12,31-38H2.

What are the key properties of 2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]ethyl 2,5-bis[[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy]benzoate?

2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]ethyl 2,5-bis[[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy]benzoate has a molecular weight of 1029.06 g/mol, XLogP of 9.24, 32 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]ethyl 2,5-bis[[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy]benzoate is sourced from PubChem (CID 54207416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).