[4-[3-methyl-4-[4-methyl-2,5-dioxo-1-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]oxyphenyl]pyrrolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]phenyl] 4-[8-[(3-ethyloxetan-3-yl)methoxy]octoxy]benzoate

C55H62N2O12 — CID 58852552

About [4-[3-methyl-4-[4-methyl-2,5-dioxo-1-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]oxyphenyl]pyrrolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]phenyl] 4-[8-[(3-ethyloxetan-3-yl)methoxy]octoxy]benzoate

[4-[3-methyl-4-[4-methyl-2,5-dioxo-1-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]oxyphenyl]pyrrolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]phenyl] 4-[8-[(3-ethyloxetan-3-yl)methoxy]octoxy]benzoate (PubChem CID 58852552) has the molecular formula C55H62N2O12 and a molecular weight of 943.10 g/mol. Its IUPAC name is [4-[3-methyl-4-[4-methyl-2,5-dioxo-1-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]oxyphenyl]pyrrolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]phenyl] 4-[8-[(3-ethyloxetan-3-yl)methoxy]octoxy]benzoate.

Molecular Properties

• Compound Name: [4-[3-methyl-4-[4-methyl-2,5-dioxo-1-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]oxyphenyl]pyrrolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]phenyl] 4-[8-[(3-ethyloxetan-3-yl)methoxy]octoxy]benzoate
• PubChem CID: 58852552
• Molecular Formula: C55H62N2O12
• Molecular Weight: 943.10 g/mol
• Exact Mass: 942.43
• IUPAC Name: [4-[3-methyl-4-[4-methyl-2,5-dioxo-1-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]oxyphenyl]pyrrolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]phenyl] 4-[8-[(3-ethyloxetan-3-yl)methoxy]octoxy]benzoate
• SMILES: CCCOc1ccc(/C=C/C(=O)Oc2ccc(N3C(=O)C(C)C(C4C(=O)N(c5ccc(OC(=O)c6ccc(OCCCCCCCCOCC7(CC)COC7)cc6)cc5)C(=O)C4C)C3=O)cc2)cc1
• InChI: InChI=1S/C55H62N2O12/c1-5-31-66-43-22-13-39(14-23-43)15-30-47(58)68-45-26-18-41(19-27-45)56-50(59)37(3)48(52(56)61)49-38(4)51(60)57(53(49)62)42-20-28-46(29-21-42)69-54(63)40-16-24-44(25-17-40)67-33-12-10-8-7-9-11-32-64-34-55(6-2)35-65-36-55/h13-30,37-38,48-49H,5-12,31-36H2,1-4H3/b30-15+
• InChIKey: XMKQTCSTKANWOK-FJEPWZHXSA-N
• XLogP: 9.43
• TPSA: 164.28 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.10
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3-methyl-4-[4-methyl-2,5-dioxo-1-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]oxyphenyl]pyrrolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]phenyl] 4-[8-[(3-ethyloxetan-3-yl)methoxy]octoxy]benzoate?

The IUPAC name of [4-[3-methyl-4-[4-methyl-2,5-dioxo-1-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]oxyphenyl]pyrrolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]phenyl] 4-[8-[(3-ethyloxetan-3-yl)methoxy]octoxy]benzoate (CID 58852552) is [4-[3-methyl-4-[4-methyl-2,5-dioxo-1-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]oxyphenyl]pyrrolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]phenyl] 4-[8-[(3-ethyloxetan-3-yl)methoxy]octoxy]benzoate.

What is the SMILES notation for [4-[3-methyl-4-[4-methyl-2,5-dioxo-1-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]oxyphenyl]pyrrolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]phenyl] 4-[8-[(3-ethyloxetan-3-yl)methoxy]octoxy]benzoate?

The canonical SMILES for [4-[3-methyl-4-[4-methyl-2,5-dioxo-1-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]oxyphenyl]pyrrolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]phenyl] 4-[8-[(3-ethyloxetan-3-yl)methoxy]octoxy]benzoate is CCCOc1ccc(/C=C/C(=O)Oc2ccc(N3C(=O)C(C)C(C4C(=O)N(c5ccc(OC(=O)c6ccc(OCCCCCCCCOCC7(CC)COC7)cc6)cc5)C(=O)C4C)C3=O)cc2)cc1.

What is the InChIKey of [4-[3-methyl-4-[4-methyl-2,5-dioxo-1-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]oxyphenyl]pyrrolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]phenyl] 4-[8-[(3-ethyloxetan-3-yl)methoxy]octoxy]benzoate?

The InChIKey is XMKQTCSTKANWOK-FJEPWZHXSA-N. The full InChI is InChI=1S/C55H62N2O12/c1-5-31-66-43-22-13-39(14-23-43)15-30-47(58)68-45-26-18-41(19-27-45)56-50(59)37(3)48(52(56)61)49-38(4)51(60)57(53(49)62)42-20-28-46(29-21-42)69-54(63)40-16-24-44(25-17-40)67-33-12-10-8-7-9-11-32-64-34-55(6-2)35-65-36-55/h13-30,37-38,48-49H,5-12,31-36H2,1-4H3/b30-15+.

What are the key properties of [4-[3-methyl-4-[4-methyl-2,5-dioxo-1-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]oxyphenyl]pyrrolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]phenyl] 4-[8-[(3-ethyloxetan-3-yl)methoxy]octoxy]benzoate?

[4-[3-methyl-4-[4-methyl-2,5-dioxo-1-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]oxyphenyl]pyrrolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]phenyl] 4-[8-[(3-ethyloxetan-3-yl)methoxy]octoxy]benzoate has a molecular weight of 943.10 g/mol, XLogP of 9.43, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-methyl-4-[4-methyl-2,5-dioxo-1-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]oxyphenyl]pyrrolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]phenyl] 4-[8-[(3-ethyloxetan-3-yl)methoxy]octoxy]benzoate is sourced from PubChem (CID 58852552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).