[4-[1-[4-[1-(4-tert-butylphenoxy)-1-oxopropan-2-yl]oxyphenyl]cyclohexyl]phenyl] 3-[4-[4-[2-(4-tert-butylphenoxy)-2-methylbutanoyl]oxyphenyl]phenoxy]-2-ethyl-2-methylbutanoate

C65H76O9 — CID 88586646

IUPAC[4-[1-[4-[1-(4-tert-butylphenoxy)-1-oxopropan-2-yl]oxyphenyl]cyclohexyl]phenyl] 3-[4-[4-[2-(4-tert-butylphenoxy)-2-methylbutanoyl]oxyphenyl]phenoxy]-2-ethyl-2-methylbutanoate
SMILESCCC(C)(Oc1ccc(C(C)(C)C)cc1)C(=O)Oc1ccc(-c2ccc(OC(C)C(C)(CC)C(=O)Oc3ccc(C4(c5ccc(OC(C)C(=O)Oc6ccc(C(C)(C)C)cc6)cc5)CCCCC4)cc3)cc2)cc1
InChIInChI=1S/C65H76O9/c1-13-63(11,45(4)70-53-30-18-46(19-31-53)47-20-32-55(33-21-47)73-60(68)64(12,14-2)74-57-40-24-49(25-41-57)62(8,9)10)59(67)72-56-38-28-51(29-39-56)65(42-16-15-17-43-65)50-26-36-52(37-27-50)69-44(3)58(66)71-54-34-22-48(23-35-54)61(5,6)7/h18-41,44-45H,13-17,42-43H2,1-12H3
InChIKeyXSFJJHPHWWODHF-UHFFFAOYSA-N
MW1001.31 g/mol
LogP15.51
Rot. Bonds18

About [4-[1-[4-[1-(4-tert-butylphenoxy)-1-oxopropan-2-yl]oxyphenyl]cyclohexyl]phenyl] 3-[4-[4-[2-(4-tert-butylphenoxy)-2-methylbutanoyl]oxyphenyl]phenoxy]-2-ethyl-2-methylbutanoate

[4-[1-[4-[1-(4-tert-butylphenoxy)-1-oxopropan-2-yl]oxyphenyl]cyclohexyl]phenyl] 3-[4-[4-[2-(4-tert-butylphenoxy)-2-methylbutanoyl]oxyphenyl]phenoxy]-2-ethyl-2-methylbutanoate (PubChem CID 88586646) has the molecular formula C65H76O9 and a molecular weight of 1001.31 g/mol. Its IUPAC name is [4-[1-[4-[1-(4-tert-butylphenoxy)-1-oxopropan-2-yl]oxyphenyl]cyclohexyl]phenyl] 3-[4-[4-[2-(4-tert-butylphenoxy)-2-methylbutanoyl]oxyphenyl]phenoxy]-2-ethyl-2-methylbutanoate.

Molecular Properties

Compound Name[4-[1-[4-[1-(4-tert-butylphenoxy)-1-oxopropan-2-yl]oxyphenyl]cyclohexyl]phenyl] 3-[4-[4-[2-(4-tert-butylphenoxy)-2-methylbutanoyl]oxyphenyl]phenoxy]-2-ethyl-2-methylbutanoate
PubChem CID88586646
Molecular FormulaC65H76O9
Molecular Weight1001.31 g/mol
Exact Mass1000.55
IUPAC Name[4-[1-[4-[1-(4-tert-butylphenoxy)-1-oxopropan-2-yl]oxyphenyl]cyclohexyl]phenyl] 3-[4-[4-[2-(4-tert-butylphenoxy)-2-methylbutanoyl]oxyphenyl]phenoxy]-2-ethyl-2-methylbutanoate
SMILESCCC(C)(Oc1ccc(C(C)(C)C)cc1)C(=O)Oc1ccc(-c2ccc(OC(C)C(C)(CC)C(=O)Oc3ccc(C4(c5ccc(OC(C)C(=O)Oc6ccc(C(C)(C)C)cc6)cc5)CCCCC4)cc3)cc2)cc1
InChIInChI=1S/C65H76O9/c1-13-63(11,45(4)70-53-30-18-46(19-31-53)47-20-32-55(33-21-47)73-60(68)64(12,14-2)74-57-40-24-49(25-41-57)62(8,9)10)59(67)72-56-38-28-51(29-39-56)65(42-16-15-17-43-65)50-26-36-52(37-27-50)69-44(3)58(66)71-54-34-22-48(23-35-54)61(5,6)7/h18-41,44-45H,13-17,42-43H2,1-12H3
InChIKeyXSFJJHPHWWODHF-UHFFFAOYSA-N
XLogP15.51
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001001.31
LogP ≤ 515.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [4-[1-[4-[1-(4-tert-butylphenoxy)-1-oxopropan-2-yl]oxyphenyl]cyclohexyl]phenyl] 3-[4-[4-[2-(4-tert-butylphenoxy)-2-methylbutanoyl]oxyphenyl]phenoxy]-2-ethyl-2-methylbutanoate 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-[1-[4-(3-methylpentan-3-yloxy)phenyl]cyclohexyl]phenyl] 2,2-dimethylbutanoate
CID 89391826
2-[4-[1-(4-hydroxyphenyl)cyclohexyl]phenoxy]-2-methylbutanoic acid
CID 131877413
[4-[1-[4-(2-methylbutan-2-yloxy)phenyl]cyclohexyl]phenyl] 2,2-dimethylpentanoate
CID 155003824
N-[2-(4-hydroxyphenyl)-2-oxoethyl]-2-methyl-2-[4-[1-(4-methylphenyl)cyclohexyl]phenoxy]butanamide
CID 139538461
[4-[14-(4-methoxyphenyl)heptacosan-14-yl]phenyl] 2-[4-[1-(4-acetyloxyphenyl)cyclohexyl]phenoxy]-2-methylpropanoate
CID 23405274
[4-[1-[4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate
CID 58760893
2-[4-[1-(4-chlorophenyl)cyclohexyl]phenoxy]propanoic acid;ethane
CID 143461733
[4-[1-[4-(3-oxobutanoyloxy)phenyl]cycloheptyl]phenyl] 3-oxobutanoate
CID 139704599
[4-[1-[4-(4-ethylbenzoyl)oxyphenyl]cyclohexyl]phenyl] 4-ethylbenzoate
CID 58453565
[4-(1-hydroxycyclohexyl)phenyl] 2,2-dimethylbutanoate
CID 118052021
[4-[1-[4-(4-methyl-N-[4-(4-methylphenyl)phenyl]anilino)phenyl]cyclohexyl]phenyl] propanoate
CID 58814424
[4-[1-[4-(2-methylpentan-2-yloxy)phenyl]cyclohexyl]phenyl] benzoate
CID 89026714

Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-[1-(4-tert-butylphenoxy)-1-oxopropan-2-yl]oxyphenyl]cyclohexyl]phenyl] 3-[4-[4-[2-(4-tert-butylphenoxy)-2-methylbutanoyl]oxyphenyl]phenoxy]-2-ethyl-2-methylbutanoate?
The IUPAC name of [4-[1-[4-[1-(4-tert-butylphenoxy)-1-oxopropan-2-yl]oxyphenyl]cyclohexyl]phenyl] 3-[4-[4-[2-(4-tert-butylphenoxy)-2-methylbutanoyl]oxyphenyl]phenoxy]-2-ethyl-2-methylbutanoate (CID 88586646) is [4-[1-[4-[1-(4-tert-butylphenoxy)-1-oxopropan-2-yl]oxyphenyl]cyclohexyl]phenyl] 3-[4-[4-[2-(4-tert-butylphenoxy)-2-methylbutanoyl]oxyphenyl]phenoxy]-2-ethyl-2-methylbutanoate.
What is the SMILES notation for [4-[1-[4-[1-(4-tert-butylphenoxy)-1-oxopropan-2-yl]oxyphenyl]cyclohexyl]phenyl] 3-[4-[4-[2-(4-tert-butylphenoxy)-2-methylbutanoyl]oxyphenyl]phenoxy]-2-ethyl-2-methylbutanoate?
The canonical SMILES for [4-[1-[4-[1-(4-tert-butylphenoxy)-1-oxopropan-2-yl]oxyphenyl]cyclohexyl]phenyl] 3-[4-[4-[2-(4-tert-butylphenoxy)-2-methylbutanoyl]oxyphenyl]phenoxy]-2-ethyl-2-methylbutanoate is CCC(C)(Oc1ccc(C(C)(C)C)cc1)C(=O)Oc1ccc(-c2ccc(OC(C)C(C)(CC)C(=O)Oc3ccc(C4(c5ccc(OC(C)C(=O)Oc6ccc(C(C)(C)C)cc6)cc5)CCCCC4)cc3)cc2)cc1.
What is the InChIKey of [4-[1-[4-[1-(4-tert-butylphenoxy)-1-oxopropan-2-yl]oxyphenyl]cyclohexyl]phenyl] 3-[4-[4-[2-(4-tert-butylphenoxy)-2-methylbutanoyl]oxyphenyl]phenoxy]-2-ethyl-2-methylbutanoate?
The InChIKey is XSFJJHPHWWODHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H76O9/c1-13-63(11,45(4)70-53-30-18-46(19-31-53)47-20-32-55(33-21-47)73-60(68)64(12,14-2)74-57-40-24-49(25-41-57)62(8,9)10)59(67)72-56-38-28-51(29-39-56)65(42-16-15-17-43-65)50-26-36-52(37-27-50)69-44(3)58(66)71-54-34-22-48(23-35-54)61(5,6)7/h18-41,44-45H,13-17,42-43H2,1-12H3.
What are the key properties of [4-[1-[4-[1-(4-tert-butylphenoxy)-1-oxopropan-2-yl]oxyphenyl]cyclohexyl]phenyl] 3-[4-[4-[2-(4-tert-butylphenoxy)-2-methylbutanoyl]oxyphenyl]phenoxy]-2-ethyl-2-methylbutanoate?
[4-[1-[4-[1-(4-tert-butylphenoxy)-1-oxopropan-2-yl]oxyphenyl]cyclohexyl]phenyl] 3-[4-[4-[2-(4-tert-butylphenoxy)-2-methylbutanoyl]oxyphenyl]phenoxy]-2-ethyl-2-methylbutanoate has a molecular weight of 1001.31 g/mol, XLogP of 15.51, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-[1-(4-tert-butylphenoxy)-1-oxopropan-2-yl]oxyphenyl]cyclohexyl]phenyl] 3-[4-[4-[2-(4-tert-butylphenoxy)-2-methylbutanoyl]oxyphenyl]phenoxy]-2-ethyl-2-methylbutanoate is sourced from PubChem (CID 88586646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).