[4-[4-[1-[1-[4-[4-[4-(3-ethoxy-3-oxoprop-1-enyl)benzoyl]oxybenzoyl]oxyphenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]propyl]phenoxy]carbonylphenyl] 4-(3-ethoxy-3-oxoprop-1-enyl)benzoate

C58H49NO14 — CID 90937030

IUPAC[4-[4-[1-[1-[4-[4-[4-(3-ethoxy-3-oxoprop-1-enyl)benzoyl]oxybenzoyl]oxyphenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]propyl]phenoxy]carbonylphenyl] 4-(3-ethoxy-3-oxoprop-1-enyl)benzoate
SMILESCCOC(=O)C=Cc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(CC)c4c(C)c(O)n(-c5ccc(OC(=O)c6ccc(OC(=O)c7ccc(C=CC(=O)OCC)cc7)cc6)cc5)c4O)cc3)cc2)cc1
InChIInChI=1S/C58H49NO14/c1-5-49(39-18-26-45(27-19-39)70-57(66)42-20-28-46(29-21-42)71-55(64)40-14-8-37(9-15-40)12-34-50(60)68-6-2)52-36(4)53(62)59(54(52)63)44-24-32-48(33-25-44)73-58(67)43-22-30-47(31-23-43)72-56(65)41-16-10-38(11-17-41)13-35-51(61)69-7-3/h8-35,49,62-63H,5-7H2,1-4H3
InChIKeyCXYIWAKZFDSEHL-UHFFFAOYSA-N
MW984.02 g/mol
LogP10.77
Rot. Bonds18

About [4-[4-[1-[1-[4-[4-[4-(3-ethoxy-3-oxoprop-1-enyl)benzoyl]oxybenzoyl]oxyphenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]propyl]phenoxy]carbonylphenyl] 4-(3-ethoxy-3-oxoprop-1-enyl)benzoate

[4-[4-[1-[1-[4-[4-[4-(3-ethoxy-3-oxoprop-1-enyl)benzoyl]oxybenzoyl]oxyphenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]propyl]phenoxy]carbonylphenyl] 4-(3-ethoxy-3-oxoprop-1-enyl)benzoate (PubChem CID 90937030) has the molecular formula C58H49NO14 and a molecular weight of 984.02 g/mol. Its IUPAC name is [4-[4-[1-[1-[4-[4-[4-(3-ethoxy-3-oxoprop-1-enyl)benzoyl]oxybenzoyl]oxyphenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]propyl]phenoxy]carbonylphenyl] 4-(3-ethoxy-3-oxoprop-1-enyl)benzoate.

Molecular Properties

Compound Name[4-[4-[1-[1-[4-[4-[4-(3-ethoxy-3-oxoprop-1-enyl)benzoyl]oxybenzoyl]oxyphenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]propyl]phenoxy]carbonylphenyl] 4-(3-ethoxy-3-oxoprop-1-enyl)benzoate
PubChem CID90937030
Molecular FormulaC58H49NO14
Molecular Weight984.02 g/mol
Exact Mass983.32
IUPAC Name[4-[4-[1-[1-[4-[4-[4-(3-ethoxy-3-oxoprop-1-enyl)benzoyl]oxybenzoyl]oxyphenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]propyl]phenoxy]carbonylphenyl] 4-(3-ethoxy-3-oxoprop-1-enyl)benzoate
SMILESCCOC(=O)C=Cc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(CC)c4c(C)c(O)n(-c5ccc(OC(=O)c6ccc(OC(=O)c7ccc(C=CC(=O)OCC)cc7)cc6)cc5)c4O)cc3)cc2)cc1
InChIInChI=1S/C58H49NO14/c1-5-49(39-18-26-45(27-19-39)70-57(66)42-20-28-46(29-21-42)71-55(64)40-14-8-37(9-15-40)12-34-50(60)68-6-2)52-36(4)53(62)59(54(52)63)44-24-32-48(33-25-44)73-58(67)43-22-30-47(31-23-43)72-56(65)41-16-10-38(11-17-41)13-35-51(61)69-7-3/h8-35,49,62-63H,5-7H2,1-4H3
InChIKeyCXYIWAKZFDSEHL-UHFFFAOYSA-N
XLogP10.77
TPSA203.19 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500984.02
LogP ≤ 510.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [4-[4-[1-[1-[4-[4-[4-(3-ethoxy-3-oxoprop-1-enyl)benzoyl]oxybenzoyl]oxyphenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]propyl]phenoxy]carbonylphenyl] 4-(3-ethoxy-3-oxoprop-1-enyl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[1-[1-[4-[4-[4-(3-ethoxy-3-oxoprop-1-enyl)benzoyl]oxybenzoyl]oxyphenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]propyl]phenoxy]carbonylphenyl] 4-(3-ethoxy-3-oxoprop-1-enyl)benzoate?
The IUPAC name of [4-[4-[1-[1-[4-[4-[4-(3-ethoxy-3-oxoprop-1-enyl)benzoyl]oxybenzoyl]oxyphenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]propyl]phenoxy]carbonylphenyl] 4-(3-ethoxy-3-oxoprop-1-enyl)benzoate (CID 90937030) is [4-[4-[1-[1-[4-[4-[4-(3-ethoxy-3-oxoprop-1-enyl)benzoyl]oxybenzoyl]oxyphenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]propyl]phenoxy]carbonylphenyl] 4-(3-ethoxy-3-oxoprop-1-enyl)benzoate.
What is the SMILES notation for [4-[4-[1-[1-[4-[4-[4-(3-ethoxy-3-oxoprop-1-enyl)benzoyl]oxybenzoyl]oxyphenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]propyl]phenoxy]carbonylphenyl] 4-(3-ethoxy-3-oxoprop-1-enyl)benzoate?
The canonical SMILES for [4-[4-[1-[1-[4-[4-[4-(3-ethoxy-3-oxoprop-1-enyl)benzoyl]oxybenzoyl]oxyphenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]propyl]phenoxy]carbonylphenyl] 4-(3-ethoxy-3-oxoprop-1-enyl)benzoate is CCOC(=O)C=Cc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(CC)c4c(C)c(O)n(-c5ccc(OC(=O)c6ccc(OC(=O)c7ccc(C=CC(=O)OCC)cc7)cc6)cc5)c4O)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[1-[1-[4-[4-[4-(3-ethoxy-3-oxoprop-1-enyl)benzoyl]oxybenzoyl]oxyphenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]propyl]phenoxy]carbonylphenyl] 4-(3-ethoxy-3-oxoprop-1-enyl)benzoate?
The InChIKey is CXYIWAKZFDSEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H49NO14/c1-5-49(39-18-26-45(27-19-39)70-57(66)42-20-28-46(29-21-42)71-55(64)40-14-8-37(9-15-40)12-34-50(60)68-6-2)52-36(4)53(62)59(54(52)63)44-24-32-48(33-25-44)73-58(67)43-22-30-47(31-23-43)72-56(65)41-16-10-38(11-17-41)13-35-51(61)69-7-3/h8-35,49,62-63H,5-7H2,1-4H3.
What are the key properties of [4-[4-[1-[1-[4-[4-[4-(3-ethoxy-3-oxoprop-1-enyl)benzoyl]oxybenzoyl]oxyphenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]propyl]phenoxy]carbonylphenyl] 4-(3-ethoxy-3-oxoprop-1-enyl)benzoate?
[4-[4-[1-[1-[4-[4-[4-(3-ethoxy-3-oxoprop-1-enyl)benzoyl]oxybenzoyl]oxyphenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]propyl]phenoxy]carbonylphenyl] 4-(3-ethoxy-3-oxoprop-1-enyl)benzoate has a molecular weight of 984.02 g/mol, XLogP of 10.77, 18 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[1-[1-[4-[4-[4-(3-ethoxy-3-oxoprop-1-enyl)benzoyl]oxybenzoyl]oxyphenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]propyl]phenoxy]carbonylphenyl] 4-(3-ethoxy-3-oxoprop-1-enyl)benzoate is sourced from PubChem (CID 90937030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).