2-[4-[4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]benzoyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate

C37H34O6S — CID 146512335

About 2-[4-[4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]benzoyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate

2-[4-[4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]benzoyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate (PubChem CID 146512335) has the molecular formula C37H34O6S and a molecular weight of 606.74 g/mol. Its IUPAC name is 2-[4-[4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]benzoyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[4-[4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]benzoyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
• PubChem CID: 146512335
• Molecular Formula: C37H34O6S
• Molecular Weight: 606.74 g/mol
• Exact Mass: 606.21
• IUPAC Name: 2-[4-[4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]benzoyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCOc1ccc(-c2ccc(C(=O)c3ccc(-c4ccc(SCCOC(=O)C(=C)C)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C37H34O6S/c1-25(2)36(39)42-22-21-41-33-17-13-29(14-18-33)27-5-9-31(10-6-27)35(38)32-11-7-28(8-12-32)30-15-19-34(20-16-30)44-24-23-43-37(40)26(3)4/h5-20H,1,3,21-24H2,2,4H3
• InChIKey: JDRXALWUPNZZOO-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 78.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.74
LogP ≤ 5	7.96
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]benzoyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[4-[4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]benzoyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate (CID 146512335) is 2-[4-[4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]benzoyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate.

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

The canonical SMILES for 2-[4-[4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]benzoyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOc1ccc(-c2ccc(C(=O)c3ccc(-c4ccc(SCCOC(=O)C(=C)C)cc4)cc3)cc2)cc1.

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

The InChIKey is JDRXALWUPNZZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34O6S/c1-25(2)36(39)42-22-21-41-33-17-13-29(14-18-33)27-5-9-31(10-6-27)35(38)32-11-7-28(8-12-32)30-15-19-34(20-16-30)44-24-23-43-37(40)26(3)4/h5-20H,1,3,21-24H2,2,4H3.

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

2-[4-[4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]benzoyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 606.74 g/mol, XLogP of 7.96, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]benzoyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 146512335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).