2-[4-[2-(2-methylprop-1-enoxy)-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate

C38H36O6 — CID 118907602

About 2-[4-[2-(2-methylprop-1-enoxy)-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate

2-[4-[2-(2-methylprop-1-enoxy)-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate (PubChem CID 118907602) has the molecular formula C38H36O6 and a molecular weight of 588.70 g/mol. Its IUPAC name is 2-[4-[2-(2-methylprop-1-enoxy)-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[4-[2-(2-methylprop-1-enoxy)-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
• PubChem CID: 118907602
• Molecular Formula: C38H36O6
• Molecular Weight: 588.70 g/mol
• Exact Mass: 588.25
• IUPAC Name: 2-[4-[2-(2-methylprop-1-enoxy)-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCOc1ccc(-c2ccc(-c3ccc(-c4ccc(OC(=O)C(=C)C)cc4)cc3)cc2OC=C(C)C)cc1
• InChI: InChI=1S/C38H36O6/c1-25(2)24-43-36-23-32(15-20-35(36)31-13-16-33(17-14-31)41-21-22-42-37(39)26(3)4)30-9-7-28(8-10-30)29-11-18-34(19-12-29)44-38(40)27(5)6/h7-20,23-24H,3,5,21-22H2,1-2,4,6H3
• InChIKey: SIELMBGHOSFTOR-UHFFFAOYSA-N
• XLogP: 8.97
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.70
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[2-(2-methylprop-1-enoxy)-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[4-[2-(2-methylprop-1-enoxy)-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate (CID 118907602) is 2-[4-[2-(2-methylprop-1-enoxy)-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[4-[2-(2-methylprop-1-enoxy)-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[4-[2-(2-methylprop-1-enoxy)-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOc1ccc(-c2ccc(-c3ccc(-c4ccc(OC(=O)C(=C)C)cc4)cc3)cc2OC=C(C)C)cc1.

What is the InChIKey of 2-[4-[2-(2-methylprop-1-enoxy)-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate?

The InChIKey is SIELMBGHOSFTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36O6/c1-25(2)24-43-36-23-32(15-20-35(36)31-13-16-33(17-14-31)41-21-22-42-37(39)26(3)4)30-9-7-28(8-10-30)29-11-18-34(19-12-29)44-38(40)27(5)6/h7-20,23-24H,3,5,21-22H2,1-2,4,6H3.

What are the key properties of 2-[4-[2-(2-methylprop-1-enoxy)-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate?

2-[4-[2-(2-methylprop-1-enoxy)-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 588.70 g/mol, XLogP of 8.97, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(2-methylprop-1-enoxy)-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 118907602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).