[2-[[4-[4-[3-(4-hexylphenyl)propanoyloxy]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(4-methoxy-2-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 4-methoxy-2-oxobutanoate

C53H66O15 — CID 155156178

About [2-[[4-[4-[3-(4-hexylphenyl)propanoyloxy]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(4-methoxy-2-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 4-methoxy-2-oxobutanoate

[2-[[4-[4-[3-(4-hexylphenyl)propanoyloxy]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(4-methoxy-2-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 4-methoxy-2-oxobutanoate (PubChem CID 155156178) has the molecular formula C53H66O15 and a molecular weight of 943.10 g/mol. Its IUPAC name is [2-[[4-[4-[3-(4-hexylphenyl)propanoyloxy]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(4-methoxy-2-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 4-methoxy-2-oxobutanoate.

Molecular Properties

• Compound Name: [2-[[4-[4-[3-(4-hexylphenyl)propanoyloxy]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(4-methoxy-2-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 4-methoxy-2-oxobutanoate
• PubChem CID: 155156178
• Molecular Formula: C53H66O15
• Molecular Weight: 943.10 g/mol
• Exact Mass: 942.44
• IUPAC Name: [2-[[4-[4-[3-(4-hexylphenyl)propanoyloxy]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(4-methoxy-2-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 4-methoxy-2-oxobutanoate
• SMILES: C=C(C)C(=O)OCCCc1cc(-c2ccc(OC(=O)CCc3ccc(CCCCCC)cc3)cc2)ccc1OCC(COC(=O)C(=C)C)(COC(=O)C(=O)CCOC)COC(=O)C(=O)CCOC
• InChI: InChI=1S/C53H66O15/c1-8-9-10-11-13-39-15-17-40(18-16-39)19-26-48(56)68-44-23-20-41(21-24-44)42-22-25-47(43(32-42)14-12-29-63-49(57)37(2)3)64-33-53(34-65-50(58)38(4)5,35-66-51(59)45(54)27-30-61-6)36-67-52(60)46(55)28-31-62-7/h15-18,20-25,32H,2,4,8-14,19,26-31,33-36H2,1,3,5-7H3
• InChIKey: LQMKUHGZOPMQMD-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 193.33 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 33
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.10
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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-[4-[3-(4-hexylphenyl)propanoyloxy]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(4-methoxy-2-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 4-methoxy-2-oxobutanoate?

The IUPAC name of [2-[[4-[4-[3-(4-hexylphenyl)propanoyloxy]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(4-methoxy-2-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 4-methoxy-2-oxobutanoate (CID 155156178) is [2-[[4-[4-[3-(4-hexylphenyl)propanoyloxy]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(4-methoxy-2-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 4-methoxy-2-oxobutanoate.

What is the SMILES notation for [2-[[4-[4-[3-(4-hexylphenyl)propanoyloxy]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(4-methoxy-2-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 4-methoxy-2-oxobutanoate?

The canonical SMILES for [2-[[4-[4-[3-(4-hexylphenyl)propanoyloxy]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(4-methoxy-2-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 4-methoxy-2-oxobutanoate is C=C(C)C(=O)OCCCc1cc(-c2ccc(OC(=O)CCc3ccc(CCCCCC)cc3)cc2)ccc1OCC(COC(=O)C(=C)C)(COC(=O)C(=O)CCOC)COC(=O)C(=O)CCOC.

What is the InChIKey of [2-[[4-[4-[3-(4-hexylphenyl)propanoyloxy]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(4-methoxy-2-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 4-methoxy-2-oxobutanoate?

The InChIKey is LQMKUHGZOPMQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H66O15/c1-8-9-10-11-13-39-15-17-40(18-16-39)19-26-48(56)68-44-23-20-41(21-24-44)42-22-25-47(43(32-42)14-12-29-63-49(57)37(2)3)64-33-53(34-65-50(58)38(4)5,35-66-51(59)45(54)27-30-61-6)36-67-52(60)46(55)28-31-62-7/h15-18,20-25,32H,2,4,8-14,19,26-31,33-36H2,1,3,5-7H3.

What are the key properties of [2-[[4-[4-[3-(4-hexylphenyl)propanoyloxy]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(4-methoxy-2-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 4-methoxy-2-oxobutanoate?

[2-[[4-[4-[3-(4-hexylphenyl)propanoyloxy]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(4-methoxy-2-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 4-methoxy-2-oxobutanoate has a molecular weight of 943.10 g/mol, XLogP of 7.85, 33 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-[4-[3-(4-hexylphenyl)propanoyloxy]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(4-methoxy-2-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 4-methoxy-2-oxobutanoate is sourced from PubChem (CID 155156178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).