[4-[2-[4-[1-[4-[4-[2-(4-ethoxy-3-methylphenyl)propan-2-yl]-2-methylphenoxy]carbonylphenyl]-2-methyl-1-oxopropan-2-yl]oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 3-(2-methylbutanoyl)benzoate

C59H64O8 — CID 163421553

IUPAC[4-[2-[4-[1-[4-[4-[2-(4-ethoxy-3-methylphenyl)propan-2-yl]-2-methylphenoxy]carbonylphenyl]-2-methyl-1-oxopropan-2-yl]oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 3-(2-methylbutanoyl)benzoate
SMILESCCOc1ccc(C(C)(C)c2ccc(OC(=O)c3ccc(C(=O)C(C)(C)Oc4ccc(C(C)(C)c5ccc(OC(=O)c6cccc(C(=O)C(C)CC)c6)c(C)c5)cc4C)cc3)c(C)c2)cc1C
InChIInChI=1S/C59H64O8/c1-14-36(3)53(60)43-17-16-18-44(35-43)56(63)66-51-29-25-47(33-39(51)6)58(10,11)48-26-30-52(40(7)34-48)67-59(12,13)54(61)41-19-21-42(22-20-41)55(62)65-50-28-24-46(32-38(50)5)57(8,9)45-23-27-49(64-15-2)37(4)31-45/h16-36H,14-15H2,1-13H3
InChIKeyAIWHRUKMLDYXMD-UHFFFAOYSA-N
MW901.15 g/mol
LogP13.68
Rot. Bonds17

About [4-[2-[4-[1-[4-[4-[2-(4-ethoxy-3-methylphenyl)propan-2-yl]-2-methylphenoxy]carbonylphenyl]-2-methyl-1-oxopropan-2-yl]oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 3-(2-methylbutanoyl)benzoate

[4-[2-[4-[1-[4-[4-[2-(4-ethoxy-3-methylphenyl)propan-2-yl]-2-methylphenoxy]carbonylphenyl]-2-methyl-1-oxopropan-2-yl]oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 3-(2-methylbutanoyl)benzoate (PubChem CID 163421553) has the molecular formula C59H64O8 and a molecular weight of 901.15 g/mol. Its IUPAC name is [4-[2-[4-[1-[4-[4-[2-(4-ethoxy-3-methylphenyl)propan-2-yl]-2-methylphenoxy]carbonylphenyl]-2-methyl-1-oxopropan-2-yl]oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 3-(2-methylbutanoyl)benzoate.

Molecular Properties

Compound Name[4-[2-[4-[1-[4-[4-[2-(4-ethoxy-3-methylphenyl)propan-2-yl]-2-methylphenoxy]carbonylphenyl]-2-methyl-1-oxopropan-2-yl]oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 3-(2-methylbutanoyl)benzoate
PubChem CID163421553
Molecular FormulaC59H64O8
Molecular Weight901.15 g/mol
Exact Mass900.46
IUPAC Name[4-[2-[4-[1-[4-[4-[2-(4-ethoxy-3-methylphenyl)propan-2-yl]-2-methylphenoxy]carbonylphenyl]-2-methyl-1-oxopropan-2-yl]oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 3-(2-methylbutanoyl)benzoate
SMILESCCOc1ccc(C(C)(C)c2ccc(OC(=O)c3ccc(C(=O)C(C)(C)Oc4ccc(C(C)(C)c5ccc(OC(=O)c6cccc(C(=O)C(C)CC)c6)c(C)c5)cc4C)cc3)c(C)c2)cc1C
InChIInChI=1S/C59H64O8/c1-14-36(3)53(60)43-17-16-18-44(35-43)56(63)66-51-29-25-47(33-39(51)6)58(10,11)48-26-30-52(40(7)34-48)67-59(12,13)54(61)41-19-21-42(22-20-41)55(62)65-50-28-24-46(32-38(50)5)57(8,9)45-23-27-49(64-15-2)37(4)31-45/h16-36H,14-15H2,1-13H3
InChIKeyAIWHRUKMLDYXMD-UHFFFAOYSA-N
XLogP13.68
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.15
LogP ≤ 513.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[2-[4-[1-[4-[4-[2-(4-ethoxy-3-methylphenyl)propan-2-yl]-2-methylphenoxy]carbonylphenyl]-2-methyl-1-oxopropan-2-yl]oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 3-(2-methylbutanoyl)benzoate 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-[2-[4-[3-ethyl-2-methyl-1-[4-[4-[2-methyl-4-[2-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenoxy]carbonylphenoxy]phenyl]-1-oxopentan-3-yl]oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 3-(2-methylpropanoyl)benzoate
CID 89291917
[4-[2-(4-methoxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] 3-acetylbenzoate;[4-[2-(4-methoxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] 4-acetylbenzoate
CID 159832620
CID 163914143
CID 163914143
1-O-[4-[2-(4-butan-2-yl-3-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] 4-O-(2-methylbutan-2-yl) benzene-1,4-dicarboxylate
CID 89190420
[3-methyl-4-[4-(2-methylbutanoyloxymethoxy)benzoyl]oxyphenyl] 4-(2-methylbutanoyloxymethoxy)benzoate
CID 174110547
[2-methyl-4-[2-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenyl] 2-ethyl-2-methylbutanoate
CID 89426205
[4-[2-[4-butan-2-yloxy-3-(trifluoromethyl)phenyl]propan-2-yl]-2-(trifluoromethyl)phenyl] benzoate
CID 89142351
1-O-methyl 3-O-[4-[2-(4-methyl-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] benzene-1,3-dicarboxylate
CID 22898031
3-O-[4-[2-(4-methoxy-3-methylphenyl)ethynyl]-2-methylphenyl] 1-O-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate
CID 59591575
(2-ethoxyphenyl) 4-propan-2-ylbenzoate
CID 1406532
1-(4-ethoxy-3-methylphenyl)-2-hydroxy-3-(methylamino)propan-1-one
CID 116826758
3-O-butan-2-yl 1-O-[4-[1-[2,5-dimethyl-4-(3-methylpentan-3-yl)phenyl]ethyl]-2,5-dimethylphenyl] benzene-1,3-dicarboxylate
CID 89190520

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[1-[4-[4-[2-(4-ethoxy-3-methylphenyl)propan-2-yl]-2-methylphenoxy]carbonylphenyl]-2-methyl-1-oxopropan-2-yl]oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 3-(2-methylbutanoyl)benzoate?
The IUPAC name of [4-[2-[4-[1-[4-[4-[2-(4-ethoxy-3-methylphenyl)propan-2-yl]-2-methylphenoxy]carbonylphenyl]-2-methyl-1-oxopropan-2-yl]oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 3-(2-methylbutanoyl)benzoate (CID 163421553) is [4-[2-[4-[1-[4-[4-[2-(4-ethoxy-3-methylphenyl)propan-2-yl]-2-methylphenoxy]carbonylphenyl]-2-methyl-1-oxopropan-2-yl]oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 3-(2-methylbutanoyl)benzoate.
What is the SMILES notation for [4-[2-[4-[1-[4-[4-[2-(4-ethoxy-3-methylphenyl)propan-2-yl]-2-methylphenoxy]carbonylphenyl]-2-methyl-1-oxopropan-2-yl]oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 3-(2-methylbutanoyl)benzoate?
The canonical SMILES for [4-[2-[4-[1-[4-[4-[2-(4-ethoxy-3-methylphenyl)propan-2-yl]-2-methylphenoxy]carbonylphenyl]-2-methyl-1-oxopropan-2-yl]oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 3-(2-methylbutanoyl)benzoate is CCOc1ccc(C(C)(C)c2ccc(OC(=O)c3ccc(C(=O)C(C)(C)Oc4ccc(C(C)(C)c5ccc(OC(=O)c6cccc(C(=O)C(C)CC)c6)c(C)c5)cc4C)cc3)c(C)c2)cc1C.
What is the InChIKey of [4-[2-[4-[1-[4-[4-[2-(4-ethoxy-3-methylphenyl)propan-2-yl]-2-methylphenoxy]carbonylphenyl]-2-methyl-1-oxopropan-2-yl]oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 3-(2-methylbutanoyl)benzoate?
The InChIKey is AIWHRUKMLDYXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H64O8/c1-14-36(3)53(60)43-17-16-18-44(35-43)56(63)66-51-29-25-47(33-39(51)6)58(10,11)48-26-30-52(40(7)34-48)67-59(12,13)54(61)41-19-21-42(22-20-41)55(62)65-50-28-24-46(32-38(50)5)57(8,9)45-23-27-49(64-15-2)37(4)31-45/h16-36H,14-15H2,1-13H3.
What are the key properties of [4-[2-[4-[1-[4-[4-[2-(4-ethoxy-3-methylphenyl)propan-2-yl]-2-methylphenoxy]carbonylphenyl]-2-methyl-1-oxopropan-2-yl]oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 3-(2-methylbutanoyl)benzoate?
[4-[2-[4-[1-[4-[4-[2-(4-ethoxy-3-methylphenyl)propan-2-yl]-2-methylphenoxy]carbonylphenyl]-2-methyl-1-oxopropan-2-yl]oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 3-(2-methylbutanoyl)benzoate has a molecular weight of 901.15 g/mol, XLogP of 13.68, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[1-[4-[4-[2-(4-ethoxy-3-methylphenyl)propan-2-yl]-2-methylphenoxy]carbonylphenyl]-2-methyl-1-oxopropan-2-yl]oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 3-(2-methylbutanoyl)benzoate is sourced from PubChem (CID 163421553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).