3-[4-[3,5-dimethyl-4-[3-[2-methyl-3-(2-phenylphenoxy)prop-2-enoyl]oxypropoxy]phenyl]-2,6-dimethylphenoxy]propyl 2-methyl-3-(2-phenylphenoxy)prop-2-enoate

C54H54O8 — CID 68949160

About 3-[4-[3,5-dimethyl-4-[3-[2-methyl-3-(2-phenylphenoxy)prop-2-enoyl]oxypropoxy]phenyl]-2,6-dimethylphenoxy]propyl 2-methyl-3-(2-phenylphenoxy)prop-2-enoate

3-[4-[3,5-dimethyl-4-[3-[2-methyl-3-(2-phenylphenoxy)prop-2-enoyl]oxypropoxy]phenyl]-2,6-dimethylphenoxy]propyl 2-methyl-3-(2-phenylphenoxy)prop-2-enoate (PubChem CID 68949160) has the molecular formula C54H54O8 and a molecular weight of 831.02 g/mol. Its IUPAC name is 3-[4-[3,5-dimethyl-4-[3-[2-methyl-3-(2-phenylphenoxy)prop-2-enoyl]oxypropoxy]phenyl]-2,6-dimethylphenoxy]propyl 2-methyl-3-(2-phenylphenoxy)prop-2-enoate.

Molecular Properties

• Compound Name: 3-[4-[3,5-dimethyl-4-[3-[2-methyl-3-(2-phenylphenoxy)prop-2-enoyl]oxypropoxy]phenyl]-2,6-dimethylphenoxy]propyl 2-methyl-3-(2-phenylphenoxy)prop-2-enoate
• PubChem CID: 68949160
• Molecular Formula: C54H54O8
• Molecular Weight: 831.02 g/mol
• Exact Mass: 830.38
• IUPAC Name: 3-[4-[3,5-dimethyl-4-[3-[2-methyl-3-(2-phenylphenoxy)prop-2-enoyl]oxypropoxy]phenyl]-2,6-dimethylphenoxy]propyl 2-methyl-3-(2-phenylphenoxy)prop-2-enoate
• SMILES: CC(=COc1ccccc1-c1ccccc1)C(=O)OCCCOc1c(C)cc(-c2cc(C)c(OCCCOC(=O)C(C)=COc3ccccc3-c3ccccc3)c(C)c2)cc1C
• InChI: InChI=1S/C54H54O8/c1-37-31-45(32-38(2)51(37)57-27-17-29-59-53(55)41(5)35-61-49-25-15-13-23-47(49)43-19-9-7-10-20-43)46-33-39(3)52(40(4)34-46)58-28-18-30-60-54(56)42(6)36-62-50-26-16-14-24-48(50)44-21-11-8-12-22-44/h7-16,19-26,31-36H,17-18,27-30H2,1-6H3
• InChIKey: RGIDLHOHNVHQFE-UHFFFAOYSA-N
• XLogP: 12.51
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.02
LogP ≤ 5	12.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3,5-dimethyl-4-[3-[2-methyl-3-(2-phenylphenoxy)prop-2-enoyl]oxypropoxy]phenyl]-2,6-dimethylphenoxy]propyl 2-methyl-3-(2-phenylphenoxy)prop-2-enoate?

The IUPAC name of 3-[4-[3,5-dimethyl-4-[3-[2-methyl-3-(2-phenylphenoxy)prop-2-enoyl]oxypropoxy]phenyl]-2,6-dimethylphenoxy]propyl 2-methyl-3-(2-phenylphenoxy)prop-2-enoate (CID 68949160) is 3-[4-[3,5-dimethyl-4-[3-[2-methyl-3-(2-phenylphenoxy)prop-2-enoyl]oxypropoxy]phenyl]-2,6-dimethylphenoxy]propyl 2-methyl-3-(2-phenylphenoxy)prop-2-enoate.

What is the SMILES notation for 3-[4-[3,5-dimethyl-4-[3-[2-methyl-3-(2-phenylphenoxy)prop-2-enoyl]oxypropoxy]phenyl]-2,6-dimethylphenoxy]propyl 2-methyl-3-(2-phenylphenoxy)prop-2-enoate?

The canonical SMILES for 3-[4-[3,5-dimethyl-4-[3-[2-methyl-3-(2-phenylphenoxy)prop-2-enoyl]oxypropoxy]phenyl]-2,6-dimethylphenoxy]propyl 2-methyl-3-(2-phenylphenoxy)prop-2-enoate is CC(=COc1ccccc1-c1ccccc1)C(=O)OCCCOc1c(C)cc(-c2cc(C)c(OCCCOC(=O)C(C)=COc3ccccc3-c3ccccc3)c(C)c2)cc1C.

What is the InChIKey of 3-[4-[3,5-dimethyl-4-[3-[2-methyl-3-(2-phenylphenoxy)prop-2-enoyl]oxypropoxy]phenyl]-2,6-dimethylphenoxy]propyl 2-methyl-3-(2-phenylphenoxy)prop-2-enoate?

The InChIKey is RGIDLHOHNVHQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H54O8/c1-37-31-45(32-38(2)51(37)57-27-17-29-59-53(55)41(5)35-61-49-25-15-13-23-47(49)43-19-9-7-10-20-43)46-33-39(3)52(40(4)34-46)58-28-18-30-60-54(56)42(6)36-62-50-26-16-14-24-48(50)44-21-11-8-12-22-44/h7-16,19-26,31-36H,17-18,27-30H2,1-6H3.

What are the key properties of 3-[4-[3,5-dimethyl-4-[3-[2-methyl-3-(2-phenylphenoxy)prop-2-enoyl]oxypropoxy]phenyl]-2,6-dimethylphenoxy]propyl 2-methyl-3-(2-phenylphenoxy)prop-2-enoate?

3-[4-[3,5-dimethyl-4-[3-[2-methyl-3-(2-phenylphenoxy)prop-2-enoyl]oxypropoxy]phenyl]-2,6-dimethylphenoxy]propyl 2-methyl-3-(2-phenylphenoxy)prop-2-enoate has a molecular weight of 831.02 g/mol, XLogP of 12.51, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3,5-dimethyl-4-[3-[2-methyl-3-(2-phenylphenoxy)prop-2-enoyl]oxypropoxy]phenyl]-2,6-dimethylphenoxy]propyl 2-methyl-3-(2-phenylphenoxy)prop-2-enoate is sourced from PubChem (CID 68949160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).