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

C85H79NO20 — CID 91449688

IUPAC[4-[4-[3-[4-[4-(3-butoxy-3-oxoprop-1-enyl)benzoyl]oxybenzoyl]oxy-1-[1-[4-[4-[4-(3-butoxy-3-oxoprop-1-enyl)benzoyl]oxybenzoyl]oxyphenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]pentyl]phenoxy]carbonylphenyl] 4-(3-butoxy-3-oxoprop-1-enyl)benzoate
SMILESCCCCOC(=O)C=Cc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(CC(CC)OC(=O)c4ccc(OC(=O)c5ccc(C=CC(=O)OCCCC)cc5)cc4)c4c(C)c(O)n(-c5ccc(OC(=O)c6ccc(OC(=O)c7ccc(C=CC(=O)OCCCC)cc7)cc6)cc5)c4O)cc3)cc2)cc1
InChIInChI=1S/C85H79NO20/c1-6-10-51-98-74(87)48-19-56-13-22-60(23-14-56)81(93)103-69-40-30-63(31-41-69)80(92)101-67(9-4)54-73(59-28-38-68(39-29-59)102-84(96)64-32-42-70(43-33-64)104-82(94)61-24-15-57(16-25-61)20-49-75(88)99-52-11-7-2)77-55(5)78(90)86(79(77)91)66-36-46-72(47-37-66)106-85(97)65-34-44-71(45-35-65)105-83(95)62-26-17-58(18-27-62)21-50-76(89)100-53-12-8-3/h13-50,67,73,90-91H,6-12,51-54H2,1-5H3
InChIKeyAYFRLKPZLMVSMV-UHFFFAOYSA-N
MW1434.55 g/mol
LogP16.52
Rot. Bonds33

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

[4-[4-[3-[4-[4-(3-butoxy-3-oxoprop-1-enyl)benzoyl]oxybenzoyl]oxy-1-[1-[4-[4-[4-(3-butoxy-3-oxoprop-1-enyl)benzoyl]oxybenzoyl]oxyphenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]pentyl]phenoxy]carbonylphenyl] 4-(3-butoxy-3-oxoprop-1-enyl)benzoate (PubChem CID 91449688) has the molecular formula C85H79NO20 and a molecular weight of 1434.55 g/mol. Its IUPAC name is [4-[4-[3-[4-[4-(3-butoxy-3-oxoprop-1-enyl)benzoyl]oxybenzoyl]oxy-1-[1-[4-[4-[4-(3-butoxy-3-oxoprop-1-enyl)benzoyl]oxybenzoyl]oxyphenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]pentyl]phenoxy]carbonylphenyl] 4-(3-butoxy-3-oxoprop-1-enyl)benzoate.

Molecular Properties

Compound Name[4-[4-[3-[4-[4-(3-butoxy-3-oxoprop-1-enyl)benzoyl]oxybenzoyl]oxy-1-[1-[4-[4-[4-(3-butoxy-3-oxoprop-1-enyl)benzoyl]oxybenzoyl]oxyphenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]pentyl]phenoxy]carbonylphenyl] 4-(3-butoxy-3-oxoprop-1-enyl)benzoate
PubChem CID91449688
Molecular FormulaC85H79NO20
Molecular Weight1434.55 g/mol
Exact Mass1433.52
IUPAC Name[4-[4-[3-[4-[4-(3-butoxy-3-oxoprop-1-enyl)benzoyl]oxybenzoyl]oxy-1-[1-[4-[4-[4-(3-butoxy-3-oxoprop-1-enyl)benzoyl]oxybenzoyl]oxyphenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]pentyl]phenoxy]carbonylphenyl] 4-(3-butoxy-3-oxoprop-1-enyl)benzoate
SMILESCCCCOC(=O)C=Cc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(CC(CC)OC(=O)c4ccc(OC(=O)c5ccc(C=CC(=O)OCCCC)cc5)cc4)c4c(C)c(O)n(-c5ccc(OC(=O)c6ccc(OC(=O)c7ccc(C=CC(=O)OCCCC)cc7)cc6)cc5)c4O)cc3)cc2)cc1
InChIInChI=1S/C85H79NO20/c1-6-10-51-98-74(87)48-19-56-13-22-60(23-14-56)81(93)103-69-40-30-63(31-41-69)80(92)101-67(9-4)54-73(59-28-38-68(39-29-59)102-84(96)64-32-42-70(43-33-64)104-82(94)61-24-15-57(16-25-61)20-49-75(88)99-52-11-7-2)77-55(5)78(90)86(79(77)91)66-36-46-72(47-37-66)106-85(97)65-34-44-71(45-35-65)105-83(95)62-26-17-58(18-27-62)21-50-76(89)100-53-12-8-3/h13-50,67,73,90-91H,6-12,51-54H2,1-5H3
InChIKeyAYFRLKPZLMVSMV-UHFFFAOYSA-N
XLogP16.52
TPSA282.09 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds33
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001434.55
LogP ≤ 516.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-[4-[4-(3-butoxy-3-oxoprop-1-enyl)benzoyl]oxybenzoyl]oxy-1-[1-[4-[4-[4-(3-butoxy-3-oxoprop-1-enyl)benzoyl]oxybenzoyl]oxyphenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]pentyl]phenoxy]carbonylphenyl] 4-(3-butoxy-3-oxoprop-1-enyl)benzoate?
The IUPAC name of [4-[4-[3-[4-[4-(3-butoxy-3-oxoprop-1-enyl)benzoyl]oxybenzoyl]oxy-1-[1-[4-[4-[4-(3-butoxy-3-oxoprop-1-enyl)benzoyl]oxybenzoyl]oxyphenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]pentyl]phenoxy]carbonylphenyl] 4-(3-butoxy-3-oxoprop-1-enyl)benzoate (CID 91449688) is [4-[4-[3-[4-[4-(3-butoxy-3-oxoprop-1-enyl)benzoyl]oxybenzoyl]oxy-1-[1-[4-[4-[4-(3-butoxy-3-oxoprop-1-enyl)benzoyl]oxybenzoyl]oxyphenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]pentyl]phenoxy]carbonylphenyl] 4-(3-butoxy-3-oxoprop-1-enyl)benzoate.
What is the SMILES notation for [4-[4-[3-[4-[4-(3-butoxy-3-oxoprop-1-enyl)benzoyl]oxybenzoyl]oxy-1-[1-[4-[4-[4-(3-butoxy-3-oxoprop-1-enyl)benzoyl]oxybenzoyl]oxyphenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]pentyl]phenoxy]carbonylphenyl] 4-(3-butoxy-3-oxoprop-1-enyl)benzoate?
The canonical SMILES for [4-[4-[3-[4-[4-(3-butoxy-3-oxoprop-1-enyl)benzoyl]oxybenzoyl]oxy-1-[1-[4-[4-[4-(3-butoxy-3-oxoprop-1-enyl)benzoyl]oxybenzoyl]oxyphenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]pentyl]phenoxy]carbonylphenyl] 4-(3-butoxy-3-oxoprop-1-enyl)benzoate is CCCCOC(=O)C=Cc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(CC(CC)OC(=O)c4ccc(OC(=O)c5ccc(C=CC(=O)OCCCC)cc5)cc4)c4c(C)c(O)n(-c5ccc(OC(=O)c6ccc(OC(=O)c7ccc(C=CC(=O)OCCCC)cc7)cc6)cc5)c4O)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[3-[4-[4-(3-butoxy-3-oxoprop-1-enyl)benzoyl]oxybenzoyl]oxy-1-[1-[4-[4-[4-(3-butoxy-3-oxoprop-1-enyl)benzoyl]oxybenzoyl]oxyphenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]pentyl]phenoxy]carbonylphenyl] 4-(3-butoxy-3-oxoprop-1-enyl)benzoate?
The InChIKey is AYFRLKPZLMVSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H79NO20/c1-6-10-51-98-74(87)48-19-56-13-22-60(23-14-56)81(93)103-69-40-30-63(31-41-69)80(92)101-67(9-4)54-73(59-28-38-68(39-29-59)102-84(96)64-32-42-70(43-33-64)104-82(94)61-24-15-57(16-25-61)20-49-75(88)99-52-11-7-2)77-55(5)78(90)86(79(77)91)66-36-46-72(47-37-66)106-85(97)65-34-44-71(45-35-65)105-83(95)62-26-17-58(18-27-62)21-50-76(89)100-53-12-8-3/h13-50,67,73,90-91H,6-12,51-54H2,1-5H3.
What are the key properties of [4-[4-[3-[4-[4-(3-butoxy-3-oxoprop-1-enyl)benzoyl]oxybenzoyl]oxy-1-[1-[4-[4-[4-(3-butoxy-3-oxoprop-1-enyl)benzoyl]oxybenzoyl]oxyphenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]pentyl]phenoxy]carbonylphenyl] 4-(3-butoxy-3-oxoprop-1-enyl)benzoate?
[4-[4-[3-[4-[4-(3-butoxy-3-oxoprop-1-enyl)benzoyl]oxybenzoyl]oxy-1-[1-[4-[4-[4-(3-butoxy-3-oxoprop-1-enyl)benzoyl]oxybenzoyl]oxyphenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]pentyl]phenoxy]carbonylphenyl] 4-(3-butoxy-3-oxoprop-1-enyl)benzoate has a molecular weight of 1434.55 g/mol, XLogP of 16.52, 33 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-[4-[4-(3-butoxy-3-oxoprop-1-enyl)benzoyl]oxybenzoyl]oxy-1-[1-[4-[4-[4-(3-butoxy-3-oxoprop-1-enyl)benzoyl]oxybenzoyl]oxyphenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]pentyl]phenoxy]carbonylphenyl] 4-(3-butoxy-3-oxoprop-1-enyl)benzoate is sourced from PubChem (CID 91449688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).