[4-[4-(2-methylbutan-2-yloxy)benzoyl]phenyl] 3-[4-[2-[4-(2,2-dimethylbutanoyloxy)phenyl]butan-2-yl]phenoxy]-2,2-diethyl-3-methylpentanoate

C50H64O7 — CID 89220268

IUPAC[4-[4-(2-methylbutan-2-yloxy)benzoyl]phenyl] 3-[4-[2-[4-(2,2-dimethylbutanoyloxy)phenyl]butan-2-yl]phenoxy]-2,2-diethyl-3-methylpentanoate
SMILESCCC(C)(C)Oc1ccc(C(=O)c2ccc(OC(=O)C(CC)(CC)C(C)(CC)Oc3ccc(C(C)(CC)c4ccc(OC(=O)C(C)(C)CC)cc4)cc3)cc2)cc1
InChIInChI=1S/C50H64O7/c1-13-46(7,8)44(52)54-40-31-23-37(24-32-40)48(11,15-3)38-25-33-42(34-26-38)57-49(12,16-4)50(17-5,18-6)45(53)55-39-27-19-35(20-28-39)43(51)36-21-29-41(30-22-36)56-47(9,10)14-2/h19-34H,13-18H2,1-12H3
InChIKeyYQNRJTAQXBVOCE-UHFFFAOYSA-N
MW777.05 g/mol
LogP12.50
Rot. Bonds19

About [4-[4-(2-methylbutan-2-yloxy)benzoyl]phenyl] 3-[4-[2-[4-(2,2-dimethylbutanoyloxy)phenyl]butan-2-yl]phenoxy]-2,2-diethyl-3-methylpentanoate

[4-[4-(2-methylbutan-2-yloxy)benzoyl]phenyl] 3-[4-[2-[4-(2,2-dimethylbutanoyloxy)phenyl]butan-2-yl]phenoxy]-2,2-diethyl-3-methylpentanoate (PubChem CID 89220268) has the molecular formula C50H64O7 and a molecular weight of 777.05 g/mol. Its IUPAC name is [4-[4-(2-methylbutan-2-yloxy)benzoyl]phenyl] 3-[4-[2-[4-(2,2-dimethylbutanoyloxy)phenyl]butan-2-yl]phenoxy]-2,2-diethyl-3-methylpentanoate.

Molecular Properties

Compound Name[4-[4-(2-methylbutan-2-yloxy)benzoyl]phenyl] 3-[4-[2-[4-(2,2-dimethylbutanoyloxy)phenyl]butan-2-yl]phenoxy]-2,2-diethyl-3-methylpentanoate
PubChem CID89220268
Molecular FormulaC50H64O7
Molecular Weight777.05 g/mol
Exact Mass776.47
IUPAC Name[4-[4-(2-methylbutan-2-yloxy)benzoyl]phenyl] 3-[4-[2-[4-(2,2-dimethylbutanoyloxy)phenyl]butan-2-yl]phenoxy]-2,2-diethyl-3-methylpentanoate
SMILESCCC(C)(C)Oc1ccc(C(=O)c2ccc(OC(=O)C(CC)(CC)C(C)(CC)Oc3ccc(C(C)(CC)c4ccc(OC(=O)C(C)(C)CC)cc4)cc3)cc2)cc1
InChIInChI=1S/C50H64O7/c1-13-46(7,8)44(52)54-40-31-23-37(24-32-40)48(11,15-3)38-25-33-42(34-26-38)57-49(12,16-4)50(17-5,18-6)45(53)55-39-27-19-35(20-28-39)43(51)36-21-29-41(30-22-36)56-47(9,10)14-2/h19-34H,13-18H2,1-12H3
InChIKeyYQNRJTAQXBVOCE-UHFFFAOYSA-N
XLogP12.50
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.05
LogP ≤ 512.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[4-(2-methylbutan-2-yloxy)benzoyl]phenyl] 3-[4-[2-[4-(2,2-dimethylbutanoyloxy)phenyl]butan-2-yl]phenoxy]-2,2-diethyl-3-methylpentanoate with MolForge

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Related Compounds

[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate
CID 59935186
[4-(2-hydroxypropan-2-yl)phenyl] 2,2-dimethylbutanoate
CID 123232470
(4-acetyloxyphenyl) 2,2-dimethylbutanoate
CID 89117927
[4-[2-[4-(2-methylbutan-2-yloxy)phenyl]-2-adamantyl]phenyl] 2,2-dimethylbutanoate
CID 90454858
tert-butyl 4-(2,2-dimethylbutanoyloxy)benzoate
CID 20771677
[4-[2-[4-(3-methylhexan-3-yloxy)phenyl]propan-2-yl]phenyl] 2,2-dimethylbutanoate
CID 138525295
[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]phenyl] 2-[4-(1,1-difluoro-3,3-dimethyl-2-oxopentyl)phenyl]-2,2-difluoroacetate
CID 162558587
[4-[[4-(2-methylbutan-2-yloxy)phenyl]methyl]phenyl] 2-ethyl-2-methylbutanoate
CID 89402396
(4-benzoylphenyl) 2,2-dimethylpentanoate
CID 70377336
[3-fluoro-4-(2-methylbutan-2-yloxy)phenyl] 2,2-dimethylbutanoate
CID 164747807
methyl 4-(2-methylbutan-2-yloxy)benzoate
CID 71046237
[4-[4-[4-[4-ethyl-3-methyl-4-[4-[4-[4-[4-(2-methylbutan-2-yloxy)phenyl]sulfanylphenoxy]benzoyl]phenyl]hexan-3-yl]oxyphenyl]phenoxy]phenyl]-[4-(3-methylpentan-3-yl)phenyl]methanone
CID 89201492

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-methylbutan-2-yloxy)benzoyl]phenyl] 3-[4-[2-[4-(2,2-dimethylbutanoyloxy)phenyl]butan-2-yl]phenoxy]-2,2-diethyl-3-methylpentanoate?
The IUPAC name of [4-[4-(2-methylbutan-2-yloxy)benzoyl]phenyl] 3-[4-[2-[4-(2,2-dimethylbutanoyloxy)phenyl]butan-2-yl]phenoxy]-2,2-diethyl-3-methylpentanoate (CID 89220268) is [4-[4-(2-methylbutan-2-yloxy)benzoyl]phenyl] 3-[4-[2-[4-(2,2-dimethylbutanoyloxy)phenyl]butan-2-yl]phenoxy]-2,2-diethyl-3-methylpentanoate.
What is the SMILES notation for [4-[4-(2-methylbutan-2-yloxy)benzoyl]phenyl] 3-[4-[2-[4-(2,2-dimethylbutanoyloxy)phenyl]butan-2-yl]phenoxy]-2,2-diethyl-3-methylpentanoate?
The canonical SMILES for [4-[4-(2-methylbutan-2-yloxy)benzoyl]phenyl] 3-[4-[2-[4-(2,2-dimethylbutanoyloxy)phenyl]butan-2-yl]phenoxy]-2,2-diethyl-3-methylpentanoate is CCC(C)(C)Oc1ccc(C(=O)c2ccc(OC(=O)C(CC)(CC)C(C)(CC)Oc3ccc(C(C)(CC)c4ccc(OC(=O)C(C)(C)CC)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[4-(2-methylbutan-2-yloxy)benzoyl]phenyl] 3-[4-[2-[4-(2,2-dimethylbutanoyloxy)phenyl]butan-2-yl]phenoxy]-2,2-diethyl-3-methylpentanoate?
The InChIKey is YQNRJTAQXBVOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H64O7/c1-13-46(7,8)44(52)54-40-31-23-37(24-32-40)48(11,15-3)38-25-33-42(34-26-38)57-49(12,16-4)50(17-5,18-6)45(53)55-39-27-19-35(20-28-39)43(51)36-21-29-41(30-22-36)56-47(9,10)14-2/h19-34H,13-18H2,1-12H3.
What are the key properties of [4-[4-(2-methylbutan-2-yloxy)benzoyl]phenyl] 3-[4-[2-[4-(2,2-dimethylbutanoyloxy)phenyl]butan-2-yl]phenoxy]-2,2-diethyl-3-methylpentanoate?
[4-[4-(2-methylbutan-2-yloxy)benzoyl]phenyl] 3-[4-[2-[4-(2,2-dimethylbutanoyloxy)phenyl]butan-2-yl]phenoxy]-2,2-diethyl-3-methylpentanoate has a molecular weight of 777.05 g/mol, XLogP of 12.50, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-methylbutan-2-yloxy)benzoyl]phenyl] 3-[4-[2-[4-(2,2-dimethylbutanoyloxy)phenyl]butan-2-yl]phenoxy]-2,2-diethyl-3-methylpentanoate is sourced from PubChem (CID 89220268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).