2-[5-[2-ethyl-4-(4-methylcyclohexyl)phenyl]-2-[4-(3-hydroxypropyl)phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate

C42H52O7 — CID 145122647

About 2-[5-[2-ethyl-4-(4-methylcyclohexyl)phenyl]-2-[4-(3-hydroxypropyl)phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate

2-[5-[2-ethyl-4-(4-methylcyclohexyl)phenyl]-2-[4-(3-hydroxypropyl)phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate (PubChem CID 145122647) has the molecular formula C42H52O7 and a molecular weight of 668.87 g/mol. Its IUPAC name is 2-[5-[2-ethyl-4-(4-methylcyclohexyl)phenyl]-2-[4-(3-hydroxypropyl)phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[5-[2-ethyl-4-(4-methylcyclohexyl)phenyl]-2-[4-(3-hydroxypropyl)phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
• PubChem CID: 145122647
• Molecular Formula: C42H52O7
• Molecular Weight: 668.87 g/mol
• Exact Mass: 668.37
• IUPAC Name: 2-[5-[2-ethyl-4-(4-methylcyclohexyl)phenyl]-2-[4-(3-hydroxypropyl)phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCOc1cc(-c2ccc(C3CCC(C)CC3)cc2CC)c(OCCOC(=O)C(=C)C)cc1-c1ccc(CCCO)cc1
• InChI: InChI=1S/C42H52O7/c1-7-32-25-35(33-14-10-30(6)11-15-33)18-19-36(32)38-27-39(46-21-23-48-41(44)28(2)3)37(34-16-12-31(13-17-34)9-8-20-43)26-40(38)47-22-24-49-42(45)29(4)5/h12-13,16-19,25-27,30,33,43H,2,4,7-11,14-15,20-24H2,1,3,5-6H3
• InChIKey: VXODXAXATIDRGQ-UHFFFAOYSA-N
• XLogP: 8.80
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.87
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[5-[2-ethyl-4-(4-methylcyclohexyl)phenyl]-2-[4-(3-hydroxypropyl)phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[5-[2-ethyl-4-(4-methylcyclohexyl)phenyl]-2-[4-(3-hydroxypropyl)phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate (CID 145122647) is 2-[5-[2-ethyl-4-(4-methylcyclohexyl)phenyl]-2-[4-(3-hydroxypropyl)phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[5-[2-ethyl-4-(4-methylcyclohexyl)phenyl]-2-[4-(3-hydroxypropyl)phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[5-[2-ethyl-4-(4-methylcyclohexyl)phenyl]-2-[4-(3-hydroxypropyl)phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOc1cc(-c2ccc(C3CCC(C)CC3)cc2CC)c(OCCOC(=O)C(=C)C)cc1-c1ccc(CCCO)cc1.

What is the InChIKey of 2-[5-[2-ethyl-4-(4-methylcyclohexyl)phenyl]-2-[4-(3-hydroxypropyl)phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate?

The InChIKey is VXODXAXATIDRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52O7/c1-7-32-25-35(33-14-10-30(6)11-15-33)18-19-36(32)38-27-39(46-21-23-48-41(44)28(2)3)37(34-16-12-31(13-17-34)9-8-20-43)26-40(38)47-22-24-49-42(45)29(4)5/h12-13,16-19,25-27,30,33,43H,2,4,7-11,14-15,20-24H2,1,3,5-6H3.

What are the key properties of 2-[5-[2-ethyl-4-(4-methylcyclohexyl)phenyl]-2-[4-(3-hydroxypropyl)phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate?

2-[5-[2-ethyl-4-(4-methylcyclohexyl)phenyl]-2-[4-(3-hydroxypropyl)phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 668.87 g/mol, XLogP of 8.80, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-ethyl-4-(4-methylcyclohexyl)phenyl]-2-[4-(3-hydroxypropyl)phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 145122647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).