2-[4-[3-(1-hydroxy-2-methylprop-2-enoxy)-5-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl]phenoxy]ethyl 2-methylpropanoate

C34H38O8 — CID 154932517

About 2-[4-[3-(1-hydroxy-2-methylprop-2-enoxy)-5-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl]phenoxy]ethyl 2-methylpropanoate

2-[4-[3-(1-hydroxy-2-methylprop-2-enoxy)-5-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl]phenoxy]ethyl 2-methylpropanoate (PubChem CID 154932517) has the molecular formula C34H38O8 and a molecular weight of 574.67 g/mol. Its IUPAC name is 2-[4-[3-(1-hydroxy-2-methylprop-2-enoxy)-5-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl]phenoxy]ethyl 2-methylpropanoate.

Molecular Properties

• Compound Name: 2-[4-[3-(1-hydroxy-2-methylprop-2-enoxy)-5-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl]phenoxy]ethyl 2-methylpropanoate
• PubChem CID: 154932517
• Molecular Formula: C34H38O8
• Molecular Weight: 574.67 g/mol
• Exact Mass: 574.26
• IUPAC Name: 2-[4-[3-(1-hydroxy-2-methylprop-2-enoxy)-5-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl]phenoxy]ethyl 2-methylpropanoate
• SMILES: C=C(C)C(=O)OCCOc1ccc(-c2cc(OC(O)C(=C)C)cc(-c3ccc(OCCOC(=O)C(C)C)cc3)c2)cc1
• InChI: InChI=1S/C34H38O8/c1-22(2)32(35)40-17-15-38-29-11-7-25(8-12-29)27-19-28(21-31(20-27)42-34(37)24(5)6)26-9-13-30(14-10-26)39-16-18-41-33(36)23(3)4/h7-14,19-21,23,34,37H,1,5,15-18H2,2-4,6H3
• InChIKey: CHVOMXDPZWFCPK-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 100.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.67
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(1-hydroxy-2-methylprop-2-enoxy)-5-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl]phenoxy]ethyl 2-methylpropanoate?

The IUPAC name of 2-[4-[3-(1-hydroxy-2-methylprop-2-enoxy)-5-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl]phenoxy]ethyl 2-methylpropanoate (CID 154932517) is 2-[4-[3-(1-hydroxy-2-methylprop-2-enoxy)-5-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl]phenoxy]ethyl 2-methylpropanoate.

What is the SMILES notation for 2-[4-[3-(1-hydroxy-2-methylprop-2-enoxy)-5-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl]phenoxy]ethyl 2-methylpropanoate?

The canonical SMILES for 2-[4-[3-(1-hydroxy-2-methylprop-2-enoxy)-5-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl]phenoxy]ethyl 2-methylpropanoate is C=C(C)C(=O)OCCOc1ccc(-c2cc(OC(O)C(=C)C)cc(-c3ccc(OCCOC(=O)C(C)C)cc3)c2)cc1.

What is the InChIKey of 2-[4-[3-(1-hydroxy-2-methylprop-2-enoxy)-5-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl]phenoxy]ethyl 2-methylpropanoate?

The InChIKey is CHVOMXDPZWFCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38O8/c1-22(2)32(35)40-17-15-38-29-11-7-25(8-12-29)27-19-28(21-31(20-27)42-34(37)24(5)6)26-9-13-30(14-10-26)39-16-18-41-33(36)23(3)4/h7-14,19-21,23,34,37H,1,5,15-18H2,2-4,6H3.

What are the key properties of 2-[4-[3-(1-hydroxy-2-methylprop-2-enoxy)-5-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl]phenoxy]ethyl 2-methylpropanoate?

2-[4-[3-(1-hydroxy-2-methylprop-2-enoxy)-5-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl]phenoxy]ethyl 2-methylpropanoate has a molecular weight of 574.67 g/mol, XLogP of 6.37, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(1-hydroxy-2-methylprop-2-enoxy)-5-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl]phenoxy]ethyl 2-methylpropanoate is sourced from PubChem (CID 154932517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).