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

C34H36O7 — CID 134527307

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

2-[3-[4-[4-(2-methylprop-2-enoxy)phenyl]phenyl]-5-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate (PubChem CID 134527307) has the molecular formula C34H36O7 and a molecular weight of 556.66 g/mol. Its IUPAC name is 2-[3-[4-[4-(2-methylprop-2-enoxy)phenyl]phenyl]-5-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[3-[4-[4-(2-methylprop-2-enoxy)phenyl]phenyl]-5-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
• PubChem CID: 134527307
• Molecular Formula: C34H36O7
• Molecular Weight: 556.66 g/mol
• Exact Mass: 556.25
• IUPAC Name: 2-[3-[4-[4-(2-methylprop-2-enoxy)phenyl]phenyl]-5-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)COc1ccc(-c2ccc(-c3cc(OCCOC(=O)C(=C)C)cc(OCCOC(=O)C(=C)C)c3)cc2)cc1
• InChI: InChI=1S/C34H36O7/c1-23(2)22-41-30-13-11-27(12-14-30)26-7-9-28(10-8-26)29-19-31(37-15-17-39-33(35)24(3)4)21-32(20-29)38-16-18-40-34(36)25(5)6/h7-14,19-21H,1,3,5,15-18,22H2,2,4,6H3
• InChIKey: JTJAEMSAVCRIOL-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.66
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[3-[4-[4-(2-methylprop-2-enoxy)phenyl]phenyl]-5-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[3-[4-[4-(2-methylprop-2-enoxy)phenyl]phenyl]-5-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate (CID 134527307) is 2-[3-[4-[4-(2-methylprop-2-enoxy)phenyl]phenyl]-5-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate.

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

The canonical SMILES for 2-[3-[4-[4-(2-methylprop-2-enoxy)phenyl]phenyl]-5-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate is C=C(C)COc1ccc(-c2ccc(-c3cc(OCCOC(=O)C(=C)C)cc(OCCOC(=O)C(=C)C)c3)cc2)cc1.

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

The InChIKey is JTJAEMSAVCRIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36O7/c1-23(2)22-41-30-13-11-27(12-14-30)26-7-9-28(10-8-26)29-19-31(37-15-17-39-33(35)24(3)4)21-32(20-29)38-16-18-40-34(36)25(5)6/h7-14,19-21H,1,3,5,15-18,22H2,2,4,6H3.

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

2-[3-[4-[4-(2-methylprop-2-enoxy)phenyl]phenyl]-5-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 556.66 g/mol, XLogP of 6.97, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[4-(2-methylprop-2-enoxy)phenyl]phenyl]-5-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 134527307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).