[4-[14-(4-methoxyphenyl)heptacosan-14-yl]phenyl] 2-[4-[1-(4-acetyloxyphenyl)cyclohexyl]phenoxy]-2-methylpropanoate

C64H92O6 — CID 23405274

IUPAC[4-[14-(4-methoxyphenyl)heptacosan-14-yl]phenyl] 2-[4-[1-(4-acetyloxyphenyl)cyclohexyl]phenoxy]-2-methylpropanoate
SMILESCCCCCCCCCCCCCC(CCCCCCCCCCCCC)(c1ccc(OC)cc1)c1ccc(OC(=O)C(C)(C)Oc2ccc(C3(c4ccc(OC(C)=O)cc4)CCCCC3)cc2)cc1
InChIInChI=1S/C64H92O6/c1-7-9-11-13-15-17-19-21-23-25-28-48-63(53-32-40-57(67-6)41-33-53,49-29-26-24-22-20-18-16-14-12-10-8-2)55-36-44-59(45-37-55)69-61(66)62(4,5)70-60-46-38-56(39-47-60)64(50-30-27-31-51-64)54-34-42-58(43-35-54)68-52(3)65/h32-47H,7-31,48-51H2,1-6H3
InChIKeyJBVNRZGCIADROD-UHFFFAOYSA-N
MW957.43 g/mol
LogP18.32
Rot. Bonds34

About [4-[14-(4-methoxyphenyl)heptacosan-14-yl]phenyl] 2-[4-[1-(4-acetyloxyphenyl)cyclohexyl]phenoxy]-2-methylpropanoate

[4-[14-(4-methoxyphenyl)heptacosan-14-yl]phenyl] 2-[4-[1-(4-acetyloxyphenyl)cyclohexyl]phenoxy]-2-methylpropanoate (PubChem CID 23405274) has the molecular formula C64H92O6 and a molecular weight of 957.43 g/mol. Its IUPAC name is [4-[14-(4-methoxyphenyl)heptacosan-14-yl]phenyl] 2-[4-[1-(4-acetyloxyphenyl)cyclohexyl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Name[4-[14-(4-methoxyphenyl)heptacosan-14-yl]phenyl] 2-[4-[1-(4-acetyloxyphenyl)cyclohexyl]phenoxy]-2-methylpropanoate
PubChem CID23405274
Molecular FormulaC64H92O6
Molecular Weight957.43 g/mol
Exact Mass956.69
IUPAC Name[4-[14-(4-methoxyphenyl)heptacosan-14-yl]phenyl] 2-[4-[1-(4-acetyloxyphenyl)cyclohexyl]phenoxy]-2-methylpropanoate
SMILESCCCCCCCCCCCCCC(CCCCCCCCCCCCC)(c1ccc(OC)cc1)c1ccc(OC(=O)C(C)(C)Oc2ccc(C3(c4ccc(OC(C)=O)cc4)CCCCC3)cc2)cc1
InChIInChI=1S/C64H92O6/c1-7-9-11-13-15-17-19-21-23-25-28-48-63(53-32-40-57(67-6)41-33-53,49-29-26-24-22-20-18-16-14-12-10-8-2)55-36-44-59(45-37-55)69-61(66)62(4,5)70-60-46-38-56(39-47-60)64(50-30-27-31-51-64)54-34-42-58(43-35-54)68-52(3)65/h32-47H,7-31,48-51H2,1-6H3
InChIKeyJBVNRZGCIADROD-UHFFFAOYSA-N
XLogP18.32
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.43
LogP ≤ 518.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[14-(4-methoxyphenyl)heptacosan-14-yl]phenyl] 2-[4-[1-(4-acetyloxyphenyl)cyclohexyl]phenoxy]-2-methylpropanoate 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-methoxyphenyl)cyclohexyl]phenyl] acetate;[4-[2-(4-methoxyphenyl)pentadecan-2-yl]phenyl] acetate
CID 91405269
[4-[1-(4-methoxyphenyl)cyclopentyl]phenyl] acetate;tungsten
CID 160932585
[4-[1-(4-methoxyphenyl)cyclopentyl]phenyl] acetate
CID 22899845
[4-[1-(4-methoxyphenyl)cyclobutyl]phenyl] acetate
CID 90310480
[4-[1-[4-(2-methylbutan-2-yloxy)phenyl]cyclohexyl]phenyl] 2,2-dimethylpentanoate
CID 155003824
[4-[1-[4-(3-methylpentan-3-yloxy)phenyl]cyclohexyl]phenyl] 2,2-dimethylbutanoate
CID 89391826
[4-[1-[4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate
CID 58760893
[4-[1-(4-hydroxyphenyl)cyclohexyl]phenyl] hexadecanoate
CID 71326288
[4-[1-[4-[4-[2-(4-methoxyphenyl)-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]propan-2-yl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate
CID 23561489
1-(4-methoxyphenyl)-1-[4-(2-methylbutan-2-yloxy)phenyl]cyclododecane
CID 146482116
[4-[1-[4-[4-[2-(4-methoxyphenyl)-5-(3-trihydroxysilylpropylcarbamoyloxy)pentan-2-yl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate
CID 91379114
[4-[1-[4-(4-acetyloxybenzoyl)oxyphenyl]cyclohexyl]phenyl] 4-acetyloxybenzoate
CID 142729677

Frequently Asked Questions

What is the IUPAC name of [4-[14-(4-methoxyphenyl)heptacosan-14-yl]phenyl] 2-[4-[1-(4-acetyloxyphenyl)cyclohexyl]phenoxy]-2-methylpropanoate?
The IUPAC name of [4-[14-(4-methoxyphenyl)heptacosan-14-yl]phenyl] 2-[4-[1-(4-acetyloxyphenyl)cyclohexyl]phenoxy]-2-methylpropanoate (CID 23405274) is [4-[14-(4-methoxyphenyl)heptacosan-14-yl]phenyl] 2-[4-[1-(4-acetyloxyphenyl)cyclohexyl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for [4-[14-(4-methoxyphenyl)heptacosan-14-yl]phenyl] 2-[4-[1-(4-acetyloxyphenyl)cyclohexyl]phenoxy]-2-methylpropanoate?
The canonical SMILES for [4-[14-(4-methoxyphenyl)heptacosan-14-yl]phenyl] 2-[4-[1-(4-acetyloxyphenyl)cyclohexyl]phenoxy]-2-methylpropanoate is CCCCCCCCCCCCCC(CCCCCCCCCCCCC)(c1ccc(OC)cc1)c1ccc(OC(=O)C(C)(C)Oc2ccc(C3(c4ccc(OC(C)=O)cc4)CCCCC3)cc2)cc1.
What is the InChIKey of [4-[14-(4-methoxyphenyl)heptacosan-14-yl]phenyl] 2-[4-[1-(4-acetyloxyphenyl)cyclohexyl]phenoxy]-2-methylpropanoate?
The InChIKey is JBVNRZGCIADROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H92O6/c1-7-9-11-13-15-17-19-21-23-25-28-48-63(53-32-40-57(67-6)41-33-53,49-29-26-24-22-20-18-16-14-12-10-8-2)55-36-44-59(45-37-55)69-61(66)62(4,5)70-60-46-38-56(39-47-60)64(50-30-27-31-51-64)54-34-42-58(43-35-54)68-52(3)65/h32-47H,7-31,48-51H2,1-6H3.
What are the key properties of [4-[14-(4-methoxyphenyl)heptacosan-14-yl]phenyl] 2-[4-[1-(4-acetyloxyphenyl)cyclohexyl]phenoxy]-2-methylpropanoate?
[4-[14-(4-methoxyphenyl)heptacosan-14-yl]phenyl] 2-[4-[1-(4-acetyloxyphenyl)cyclohexyl]phenoxy]-2-methylpropanoate has a molecular weight of 957.43 g/mol, XLogP of 18.32, 34 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[14-(4-methoxyphenyl)heptacosan-14-yl]phenyl] 2-[4-[1-(4-acetyloxyphenyl)cyclohexyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 23405274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).