[4-[3-[4-[1-[1-[4-[3-[4-(3,4-difluorobenzoyl)oxyphenyl]prop-2-enoyloxy]phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]propan-2-yl]cyclohexa-1,5-dien-1-yl]oxy-3-oxoprop-1-enyl]phenyl] 3,4-difluorobenzoate

C₅₂H₃₉F₄NO₁₀ — CID 91494506

About [4-[3-[4-[1-[1-[4-[3-[4-(3,4-difluorobenzoyl)oxyphenyl]prop-2-enoyloxy]phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]propan-2-yl]cyclohexa-1,5-dien-1-yl]oxy-3-oxoprop-1-enyl]phenyl] 3,4-difluorobenzoate

[4-[3-[4-[1-[1-[4-[3-[4-(3,4-difluorobenzoyl)oxyphenyl]prop-2-enoyloxy]phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]propan-2-yl]cyclohexa-1,5-dien-1-yl]oxy-3-oxoprop-1-enyl]phenyl] 3,4-difluorobenzoate (PubChem CID 91494506) has the molecular formula C₅₂H₃₉F₄NO₁₀ and a molecular weight of 913.87 g/mol. Its IUPAC name is [4-[3-[4-[1-[1-[4-[3-[4-(3,4-difluorobenzoyl)oxyphenyl]prop-2-enoyloxy]phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]propan-2-yl]cyclohexa-1,5-dien-1-yl]oxy-3-oxoprop-1-enyl]phenyl] 3,4-difluorobenzoate.

Molecular Properties

• Compound Name: [4-[3-[4-[1-[1-[4-[3-[4-(3,4-difluorobenzoyl)oxyphenyl]prop-2-enoyloxy]phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]propan-2-yl]cyclohexa-1,5-dien-1-yl]oxy-3-oxoprop-1-enyl]phenyl] 3,4-difluorobenzoate
• PubChem CID: 91494506
• Molecular Formula: C₅₂H₃₉F₄NO₁₀
• Molecular Weight: 913.87 g/mol
• Exact Mass: 913.25
• IUPAC Name: [4-[3-[4-[1-[1-[4-[3-[4-(3,4-difluorobenzoyl)oxyphenyl]prop-2-enoyloxy]phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]propan-2-yl]cyclohexa-1,5-dien-1-yl]oxy-3-oxoprop-1-enyl]phenyl] 3,4-difluorobenzoate
• SMILES: Cc1c(CC(C)C2C=CC(OC(=O)C=Cc3ccc(OC(=O)c4ccc(F)c(F)c4)cc3)=CC2)c(O)n(-c2ccc(OC(=O)C=Cc3ccc(OC(=O)c4ccc(F)c(F)c4)cc3)cc2)c1O
• InChI: InChI=1S/C52H39F4NO10/c1-30(34-9-19-38(20-10-34)64-47(58)25-7-32-3-15-40(16-4-32)66-51(62)35-11-23-43(53)45(55)28-35)27-42-31(2)49(60)57(50(42)61)37-13-21-39(22-14-37)65-48(59)26-8-33-5-17-41(18-6-33)67-52(63)36-12-24-44(54)46(56)29-36/h3-9,11-26,28-30,34,60-61H,10,27H2,1-2H3
• InChIKey: MNMNUVKTHULGIB-UHFFFAOYSA-N
• XLogP: 10.71
• TPSA: 150.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.87
LogP ≤ 5	10.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-[1-[1-[4-[3-[4-(3,4-difluorobenzoyl)oxyphenyl]prop-2-enoyloxy]phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]propan-2-yl]cyclohexa-1,5-dien-1-yl]oxy-3-oxoprop-1-enyl]phenyl] 3,4-difluorobenzoate?

The IUPAC name of [4-[3-[4-[1-[1-[4-[3-[4-(3,4-difluorobenzoyl)oxyphenyl]prop-2-enoyloxy]phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]propan-2-yl]cyclohexa-1,5-dien-1-yl]oxy-3-oxoprop-1-enyl]phenyl] 3,4-difluorobenzoate (CID 91494506) is [4-[3-[4-[1-[1-[4-[3-[4-(3,4-difluorobenzoyl)oxyphenyl]prop-2-enoyloxy]phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]propan-2-yl]cyclohexa-1,5-dien-1-yl]oxy-3-oxoprop-1-enyl]phenyl] 3,4-difluorobenzoate.

What is the SMILES notation for [4-[3-[4-[1-[1-[4-[3-[4-(3,4-difluorobenzoyl)oxyphenyl]prop-2-enoyloxy]phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]propan-2-yl]cyclohexa-1,5-dien-1-yl]oxy-3-oxoprop-1-enyl]phenyl] 3,4-difluorobenzoate?

The canonical SMILES for [4-[3-[4-[1-[1-[4-[3-[4-(3,4-difluorobenzoyl)oxyphenyl]prop-2-enoyloxy]phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]propan-2-yl]cyclohexa-1,5-dien-1-yl]oxy-3-oxoprop-1-enyl]phenyl] 3,4-difluorobenzoate is Cc1c(CC(C)C2C=CC(OC(=O)C=Cc3ccc(OC(=O)c4ccc(F)c(F)c4)cc3)=CC2)c(O)n(-c2ccc(OC(=O)C=Cc3ccc(OC(=O)c4ccc(F)c(F)c4)cc3)cc2)c1O.

What is the InChIKey of [4-[3-[4-[1-[1-[4-[3-[4-(3,4-difluorobenzoyl)oxyphenyl]prop-2-enoyloxy]phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]propan-2-yl]cyclohexa-1,5-dien-1-yl]oxy-3-oxoprop-1-enyl]phenyl] 3,4-difluorobenzoate?

The InChIKey is MNMNUVKTHULGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H39F4NO10/c1-30(34-9-19-38(20-10-34)64-47(58)25-7-32-3-15-40(16-4-32)66-51(62)35-11-23-43(53)45(55)28-35)27-42-31(2)49(60)57(50(42)61)37-13-21-39(22-14-37)65-48(59)26-8-33-5-17-41(18-6-33)67-52(63)36-12-24-44(54)46(56)29-36/h3-9,11-26,28-30,34,60-61H,10,27H2,1-2H3.

What are the key properties of [4-[3-[4-[1-[1-[4-[3-[4-(3,4-difluorobenzoyl)oxyphenyl]prop-2-enoyloxy]phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]propan-2-yl]cyclohexa-1,5-dien-1-yl]oxy-3-oxoprop-1-enyl]phenyl] 3,4-difluorobenzoate?

[4-[3-[4-[1-[1-[4-[3-[4-(3,4-difluorobenzoyl)oxyphenyl]prop-2-enoyloxy]phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]propan-2-yl]cyclohexa-1,5-dien-1-yl]oxy-3-oxoprop-1-enyl]phenyl] 3,4-difluorobenzoate has a molecular weight of 913.87 g/mol, XLogP of 10.71, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[4-[1-[1-[4-[3-[4-(3,4-difluorobenzoyl)oxyphenyl]prop-2-enoyloxy]phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]propan-2-yl]cyclohexa-1,5-dien-1-yl]oxy-3-oxoprop-1-enyl]phenyl] 3,4-difluorobenzoate is sourced from PubChem (CID 91494506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 91494506 — identifiers, structure, computed properties (public domain)

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