2-[4-[4-[2-but-3-en-2-yloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxyphenyl]ethyl 4-(3-prop-2-enoyloxypropoxy)benzoate

C42H48O12 — CID 134453402

About 2-[4-[4-[2-but-3-en-2-yloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxyphenyl]ethyl 4-(3-prop-2-enoyloxypropoxy)benzoate

2-[4-[4-[2-but-3-en-2-yloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxyphenyl]ethyl 4-(3-prop-2-enoyloxypropoxy)benzoate (PubChem CID 134453402) has the molecular formula C42H48O12 and a molecular weight of 744.83 g/mol. Its IUPAC name is 2-[4-[4-[2-but-3-en-2-yloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxyphenyl]ethyl 4-(3-prop-2-enoyloxypropoxy)benzoate.

Molecular Properties

• Compound Name: 2-[4-[4-[2-but-3-en-2-yloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxyphenyl]ethyl 4-(3-prop-2-enoyloxypropoxy)benzoate
• PubChem CID: 134453402
• Molecular Formula: C42H48O12
• Molecular Weight: 744.83 g/mol
• Exact Mass: 744.31
• IUPAC Name: 2-[4-[4-[2-but-3-en-2-yloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxyphenyl]ethyl 4-(3-prop-2-enoyloxypropoxy)benzoate
• SMILES: C=CC(=O)OCCCCOCC(COc1ccc(C(=O)Oc2ccc(CCOC(=O)c3ccc(OCCCOC(=O)C=C)cc3)cc2)cc1)OC(C)C=C
• InChI: InChI=1S/C42H48O12/c1-5-31(4)53-38(29-47-24-8-9-25-49-39(43)6-2)30-52-36-21-15-34(16-22-36)42(46)54-37-17-11-32(12-18-37)23-28-51-41(45)33-13-19-35(20-14-33)48-26-10-27-50-40(44)7-3/h5-7,11-22,31,38H,1-3,8-10,23-30H2,4H3
• InChIKey: IBKAEKKEUDJYOE-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 142.12 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	744.83
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[2-but-3-en-2-yloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxyphenyl]ethyl 4-(3-prop-2-enoyloxypropoxy)benzoate?

The IUPAC name of 2-[4-[4-[2-but-3-en-2-yloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxyphenyl]ethyl 4-(3-prop-2-enoyloxypropoxy)benzoate (CID 134453402) is 2-[4-[4-[2-but-3-en-2-yloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxyphenyl]ethyl 4-(3-prop-2-enoyloxypropoxy)benzoate.

What is the SMILES notation for 2-[4-[4-[2-but-3-en-2-yloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxyphenyl]ethyl 4-(3-prop-2-enoyloxypropoxy)benzoate?

The canonical SMILES for 2-[4-[4-[2-but-3-en-2-yloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxyphenyl]ethyl 4-(3-prop-2-enoyloxypropoxy)benzoate is C=CC(=O)OCCCCOCC(COc1ccc(C(=O)Oc2ccc(CCOC(=O)c3ccc(OCCCOC(=O)C=C)cc3)cc2)cc1)OC(C)C=C.

What is the InChIKey of 2-[4-[4-[2-but-3-en-2-yloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxyphenyl]ethyl 4-(3-prop-2-enoyloxypropoxy)benzoate?

The InChIKey is IBKAEKKEUDJYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48O12/c1-5-31(4)53-38(29-47-24-8-9-25-49-39(43)6-2)30-52-36-21-15-34(16-22-36)42(46)54-37-17-11-32(12-18-37)23-28-51-41(45)33-13-19-35(20-14-33)48-26-10-27-50-40(44)7-3/h5-7,11-22,31,38H,1-3,8-10,23-30H2,4H3.

What are the key properties of 2-[4-[4-[2-but-3-en-2-yloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxyphenyl]ethyl 4-(3-prop-2-enoyloxypropoxy)benzoate?

2-[4-[4-[2-but-3-en-2-yloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxyphenyl]ethyl 4-(3-prop-2-enoyloxypropoxy)benzoate has a molecular weight of 744.83 g/mol, XLogP of 6.67, 26 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[2-but-3-en-2-yloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxyphenyl]ethyl 4-(3-prop-2-enoyloxypropoxy)benzoate is sourced from PubChem (CID 134453402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).