1-O-[3-[6-oxo-6-[4-(4-propoxybenzoyl)oxyphenoxy]hexanoyl]oxy-4-[6-oxo-6-[4-(4-propoxyphenoxy)carbonylphenoxy]hexanoyl]oxy-3-[[6-oxo-6-[4-(4-propoxyphenoxy)carbonylphenoxy]hexanoyl]oxymethyl]butyl] 6-O-[4-(4-propoxybenzoyl)oxyphenyl] hexanedioate

C93H100O28 — CID 101359345

IUPAC1-O-[3-[6-oxo-6-[4-(4-propoxybenzoyl)oxyphenoxy]hexanoyl]oxy-4-[6-oxo-6-[4-(4-propoxyphenoxy)carbonylphenoxy]hexanoyl]oxy-3-[[6-oxo-6-[4-(4-propoxyphenoxy)carbonylphenoxy]hexanoyl]oxymethyl]butyl] 6-O-[4-(4-propoxybenzoyl)oxyphenyl] hexanedioate
SMILESCCCOc1ccc(OC(=O)c2ccc(OC(=O)CCCCC(=O)OCC(CCOC(=O)CCCCC(=O)Oc3ccc(OC(=O)c4ccc(OCCC)cc4)cc3)(COC(=O)CCCCC(=O)Oc3ccc(C(=O)Oc4ccc(OCCC)cc4)cc3)OC(=O)CCCCC(=O)Oc3ccc(OC(=O)c4ccc(OCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C93H100O28/c1-5-58-106-69-33-25-65(26-34-69)89(102)119-79-53-49-75(50-54-79)115-86(99)20-12-9-17-81(94)110-62-57-93(121-88(101)24-16-15-23-87(100)116-76-51-55-80(56-52-76)120-90(103)66-27-35-70(36-28-66)107-59-6-2,63-111-82(95)18-10-13-21-84(97)113-73-37-29-67(30-38-73)91(104)117-77-45-41-71(42-46-77)108-60-7-3)64-112-83(96)19-11-14-22-85(98)114-74-39-31-68(32-40-74)92(105)118-78-47-43-72(44-48-78)109-61-8-4/h25-56H,5-24,57-64H2,1-4H3
InChIKeyGWSFPEIJDQZWLM-UHFFFAOYSA-N
MW1665.79 g/mol
LogP16.98
Rot. Bonds52

About 1-O-[3-[6-oxo-6-[4-(4-propoxybenzoyl)oxyphenoxy]hexanoyl]oxy-4-[6-oxo-6-[4-(4-propoxyphenoxy)carbonylphenoxy]hexanoyl]oxy-3-[[6-oxo-6-[4-(4-propoxyphenoxy)carbonylphenoxy]hexanoyl]oxymethyl]butyl] 6-O-[4-(4-propoxybenzoyl)oxyphenyl] hexanedioate

1-O-[3-[6-oxo-6-[4-(4-propoxybenzoyl)oxyphenoxy]hexanoyl]oxy-4-[6-oxo-6-[4-(4-propoxyphenoxy)carbonylphenoxy]hexanoyl]oxy-3-[[6-oxo-6-[4-(4-propoxyphenoxy)carbonylphenoxy]hexanoyl]oxymethyl]butyl] 6-O-[4-(4-propoxybenzoyl)oxyphenyl] hexanedioate (PubChem CID 101359345) has the molecular formula C93H100O28 and a molecular weight of 1665.79 g/mol. Its IUPAC name is 1-O-[3-[6-oxo-6-[4-(4-propoxybenzoyl)oxyphenoxy]hexanoyl]oxy-4-[6-oxo-6-[4-(4-propoxyphenoxy)carbonylphenoxy]hexanoyl]oxy-3-[[6-oxo-6-[4-(4-propoxyphenoxy)carbonylphenoxy]hexanoyl]oxymethyl]butyl] 6-O-[4-(4-propoxybenzoyl)oxyphenyl] hexanedioate.

Molecular Properties

Compound Name1-O-[3-[6-oxo-6-[4-(4-propoxybenzoyl)oxyphenoxy]hexanoyl]oxy-4-[6-oxo-6-[4-(4-propoxyphenoxy)carbonylphenoxy]hexanoyl]oxy-3-[[6-oxo-6-[4-(4-propoxyphenoxy)carbonylphenoxy]hexanoyl]oxymethyl]butyl] 6-O-[4-(4-propoxybenzoyl)oxyphenyl] hexanedioate
PubChem CID101359345
Molecular FormulaC93H100O28
Molecular Weight1665.79 g/mol
Exact Mass1664.64
IUPAC Name1-O-[3-[6-oxo-6-[4-(4-propoxybenzoyl)oxyphenoxy]hexanoyl]oxy-4-[6-oxo-6-[4-(4-propoxyphenoxy)carbonylphenoxy]hexanoyl]oxy-3-[[6-oxo-6-[4-(4-propoxyphenoxy)carbonylphenoxy]hexanoyl]oxymethyl]butyl] 6-O-[4-(4-propoxybenzoyl)oxyphenyl] hexanedioate
SMILESCCCOc1ccc(OC(=O)c2ccc(OC(=O)CCCCC(=O)OCC(CCOC(=O)CCCCC(=O)Oc3ccc(OC(=O)c4ccc(OCCC)cc4)cc3)(COC(=O)CCCCC(=O)Oc3ccc(C(=O)Oc4ccc(OCCC)cc4)cc3)OC(=O)CCCCC(=O)Oc3ccc(OC(=O)c4ccc(OCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C93H100O28/c1-5-58-106-69-33-25-65(26-34-69)89(102)119-79-53-49-75(50-54-79)115-86(99)20-12-9-17-81(94)110-62-57-93(121-88(101)24-16-15-23-87(100)116-76-51-55-80(56-52-76)120-90(103)66-27-35-70(36-28-66)107-59-6-2,63-111-82(95)18-10-13-21-84(97)113-73-37-29-67(30-38-73)91(104)117-77-45-41-71(42-46-77)108-60-7-3)64-112-83(96)19-11-14-22-85(98)114-74-39-31-68(32-40-74)92(105)118-78-47-43-72(44-48-78)109-61-8-4/h25-56H,5-24,57-64H2,1-4H3
InChIKeyGWSFPEIJDQZWLM-UHFFFAOYSA-N
XLogP16.98
TPSA352.52 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds52
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001665.79
LogP ≤ 516.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 1-O-[3-[6-oxo-6-[4-(4-propoxybenzoyl)oxyphenoxy]hexanoyl]oxy-4-[6-oxo-6-[4-(4-propoxyphenoxy)carbonylphenoxy]hexanoyl]oxy-3-[[6-oxo-6-[4-(4-propoxyphenoxy)carbonylphenoxy]hexanoyl]oxymethyl]butyl] 6-O-[4-(4-propoxybenzoyl)oxyphenyl] hexanedioate with MolForge

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

Launch Full Analysis

Related Compounds

[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531
[4-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]phenyl] 4-butoxybenzoate
CID 101260763
(4-hydroxyphenyl) 4-propoxybenzoate
CID 22925850
[4-(4-acetyloxyphenoxy)carbonylphenyl] 4-propoxybenzoate
CID 58981515
bis[4-(4-butoxybenzoyl)oxy-7-oxocyclohepta-1,3,5-trien-1-yl] octanedioate
CID 101359664
(4-butoxyphenyl) 4-aminobenzoate
CID 142944256
[4-[4-[4-[4-(4-propanoyloxybutoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(4-propanoyloxybutoxy)benzoate
CID 59197110
[4-[4-[8-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]octoxy]benzoyl]oxyphenyl] 4-hexoxybenzoate
CID 58019596
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288

Frequently Asked Questions

What is the IUPAC name of 1-O-[3-[6-oxo-6-[4-(4-propoxybenzoyl)oxyphenoxy]hexanoyl]oxy-4-[6-oxo-6-[4-(4-propoxyphenoxy)carbonylphenoxy]hexanoyl]oxy-3-[[6-oxo-6-[4-(4-propoxyphenoxy)carbonylphenoxy]hexanoyl]oxymethyl]butyl] 6-O-[4-(4-propoxybenzoyl)oxyphenyl] hexanedioate?
The IUPAC name of 1-O-[3-[6-oxo-6-[4-(4-propoxybenzoyl)oxyphenoxy]hexanoyl]oxy-4-[6-oxo-6-[4-(4-propoxyphenoxy)carbonylphenoxy]hexanoyl]oxy-3-[[6-oxo-6-[4-(4-propoxyphenoxy)carbonylphenoxy]hexanoyl]oxymethyl]butyl] 6-O-[4-(4-propoxybenzoyl)oxyphenyl] hexanedioate (CID 101359345) is 1-O-[3-[6-oxo-6-[4-(4-propoxybenzoyl)oxyphenoxy]hexanoyl]oxy-4-[6-oxo-6-[4-(4-propoxyphenoxy)carbonylphenoxy]hexanoyl]oxy-3-[[6-oxo-6-[4-(4-propoxyphenoxy)carbonylphenoxy]hexanoyl]oxymethyl]butyl] 6-O-[4-(4-propoxybenzoyl)oxyphenyl] hexanedioate.
What is the SMILES notation for 1-O-[3-[6-oxo-6-[4-(4-propoxybenzoyl)oxyphenoxy]hexanoyl]oxy-4-[6-oxo-6-[4-(4-propoxyphenoxy)carbonylphenoxy]hexanoyl]oxy-3-[[6-oxo-6-[4-(4-propoxyphenoxy)carbonylphenoxy]hexanoyl]oxymethyl]butyl] 6-O-[4-(4-propoxybenzoyl)oxyphenyl] hexanedioate?
The canonical SMILES for 1-O-[3-[6-oxo-6-[4-(4-propoxybenzoyl)oxyphenoxy]hexanoyl]oxy-4-[6-oxo-6-[4-(4-propoxyphenoxy)carbonylphenoxy]hexanoyl]oxy-3-[[6-oxo-6-[4-(4-propoxyphenoxy)carbonylphenoxy]hexanoyl]oxymethyl]butyl] 6-O-[4-(4-propoxybenzoyl)oxyphenyl] hexanedioate is CCCOc1ccc(OC(=O)c2ccc(OC(=O)CCCCC(=O)OCC(CCOC(=O)CCCCC(=O)Oc3ccc(OC(=O)c4ccc(OCCC)cc4)cc3)(COC(=O)CCCCC(=O)Oc3ccc(C(=O)Oc4ccc(OCCC)cc4)cc3)OC(=O)CCCCC(=O)Oc3ccc(OC(=O)c4ccc(OCCC)cc4)cc3)cc2)cc1.
What is the InChIKey of 1-O-[3-[6-oxo-6-[4-(4-propoxybenzoyl)oxyphenoxy]hexanoyl]oxy-4-[6-oxo-6-[4-(4-propoxyphenoxy)carbonylphenoxy]hexanoyl]oxy-3-[[6-oxo-6-[4-(4-propoxyphenoxy)carbonylphenoxy]hexanoyl]oxymethyl]butyl] 6-O-[4-(4-propoxybenzoyl)oxyphenyl] hexanedioate?
The InChIKey is GWSFPEIJDQZWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H100O28/c1-5-58-106-69-33-25-65(26-34-69)89(102)119-79-53-49-75(50-54-79)115-86(99)20-12-9-17-81(94)110-62-57-93(121-88(101)24-16-15-23-87(100)116-76-51-55-80(56-52-76)120-90(103)66-27-35-70(36-28-66)107-59-6-2,63-111-82(95)18-10-13-21-84(97)113-73-37-29-67(30-38-73)91(104)117-77-45-41-71(42-46-77)108-60-7-3)64-112-83(96)19-11-14-22-85(98)114-74-39-31-68(32-40-74)92(105)118-78-47-43-72(44-48-78)109-61-8-4/h25-56H,5-24,57-64H2,1-4H3.
What are the key properties of 1-O-[3-[6-oxo-6-[4-(4-propoxybenzoyl)oxyphenoxy]hexanoyl]oxy-4-[6-oxo-6-[4-(4-propoxyphenoxy)carbonylphenoxy]hexanoyl]oxy-3-[[6-oxo-6-[4-(4-propoxyphenoxy)carbonylphenoxy]hexanoyl]oxymethyl]butyl] 6-O-[4-(4-propoxybenzoyl)oxyphenyl] hexanedioate?
1-O-[3-[6-oxo-6-[4-(4-propoxybenzoyl)oxyphenoxy]hexanoyl]oxy-4-[6-oxo-6-[4-(4-propoxyphenoxy)carbonylphenoxy]hexanoyl]oxy-3-[[6-oxo-6-[4-(4-propoxyphenoxy)carbonylphenoxy]hexanoyl]oxymethyl]butyl] 6-O-[4-(4-propoxybenzoyl)oxyphenyl] hexanedioate has a molecular weight of 1665.79 g/mol, XLogP of 16.98, 52 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[3-[6-oxo-6-[4-(4-propoxybenzoyl)oxyphenoxy]hexanoyl]oxy-4-[6-oxo-6-[4-(4-propoxyphenoxy)carbonylphenoxy]hexanoyl]oxy-3-[[6-oxo-6-[4-(4-propoxyphenoxy)carbonylphenoxy]hexanoyl]oxymethyl]butyl] 6-O-[4-(4-propoxybenzoyl)oxyphenyl] hexanedioate is sourced from PubChem (CID 101359345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).