[4-[2,5-bis[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenyl]cyclohexyl] 2-(hydroxymethyl)prop-2-enoate

C42H48O11 — CID 146668868

About [4-[2,5-bis[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenyl]cyclohexyl] 2-(hydroxymethyl)prop-2-enoate

[4-[2,5-bis[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenyl]cyclohexyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 146668868) has the molecular formula C42H48O11 and a molecular weight of 728.83 g/mol. Its IUPAC name is [4-[2,5-bis[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenyl]cyclohexyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

• Compound Name: [4-[2,5-bis[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenyl]cyclohexyl] 2-(hydroxymethyl)prop-2-enoate
• PubChem CID: 146668868
• Molecular Formula: C42H48O11
• Molecular Weight: 728.83 g/mol
• Exact Mass: 728.32
• IUPAC Name: [4-[2,5-bis[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenyl]cyclohexyl] 2-(hydroxymethyl)prop-2-enoate
• SMILES: C=C(COC)C(=O)OCCOc1ccc(-c2ccc(-c3ccc(OCCOC(=O)C(=C)COC)cc3)c(C3CCC(OC(=O)C(=C)CO)CC3)c2)cc1
• InChI: InChI=1S/C42H48O11/c1-28(25-43)42(46)53-37-17-10-33(11-18-37)39-24-34(31-6-13-35(14-7-31)49-20-22-51-40(44)29(2)26-47-4)12-19-38(39)32-8-15-36(16-9-32)50-21-23-52-41(45)30(3)27-48-5/h6-9,12-16,19,24,33,37,43H,1-3,10-11,17-18,20-23,25-27H2,4-5H3
• InChIKey: IUUDIZWTDADLQP-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 136.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	728.83
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of [4-[2,5-bis[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenyl]cyclohexyl] 2-(hydroxymethyl)prop-2-enoate?

The IUPAC name of [4-[2,5-bis[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenyl]cyclohexyl] 2-(hydroxymethyl)prop-2-enoate (CID 146668868) is [4-[2,5-bis[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenyl]cyclohexyl] 2-(hydroxymethyl)prop-2-enoate.

What is the SMILES notation for [4-[2,5-bis[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenyl]cyclohexyl] 2-(hydroxymethyl)prop-2-enoate?

The canonical SMILES for [4-[2,5-bis[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenyl]cyclohexyl] 2-(hydroxymethyl)prop-2-enoate is C=C(COC)C(=O)OCCOc1ccc(-c2ccc(-c3ccc(OCCOC(=O)C(=C)COC)cc3)c(C3CCC(OC(=O)C(=C)CO)CC3)c2)cc1.

What is the InChIKey of [4-[2,5-bis[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenyl]cyclohexyl] 2-(hydroxymethyl)prop-2-enoate?

The InChIKey is IUUDIZWTDADLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48O11/c1-28(25-43)42(46)53-37-17-10-33(11-18-37)39-24-34(31-6-13-35(14-7-31)49-20-22-51-40(44)29(2)26-47-4)12-19-38(39)32-8-15-36(16-9-32)50-21-23-52-41(45)30(3)27-48-5/h6-9,12-16,19,24,33,37,43H,1-3,10-11,17-18,20-23,25-27H2,4-5H3.

What are the key properties of [4-[2,5-bis[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenyl]cyclohexyl] 2-(hydroxymethyl)prop-2-enoate?

[4-[2,5-bis[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenyl]cyclohexyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 728.83 g/mol, XLogP of 6.39, 20 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2,5-bis[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenyl]cyclohexyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 146668868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).