[4-(4-methoxyphenyl)phenyl] 4-[2-[2-[2-[2-(2-tert-butyl-4,4-dimethylpentanoyl)oxyethoxy]ethoxy]ethoxy]ethoxy]benzoate

C39H52O9 — CID 146200818

IUPAC[4-(4-methoxyphenyl)phenyl] 4-[2-[2-[2-[2-(2-tert-butyl-4,4-dimethylpentanoyl)oxyethoxy]ethoxy]ethoxy]ethoxy]benzoate
SMILESCOc1ccc(-c2ccc(OC(=O)c3ccc(OCCOCCOCCOCCOC(=O)C(CC(C)(C)C)C(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C39H52O9/c1-38(2,3)28-35(39(4,5)6)37(41)47-27-25-45-23-21-43-20-22-44-24-26-46-33-16-12-31(13-17-33)36(40)48-34-18-10-30(11-19-34)29-8-14-32(42-7)15-9-29/h8-19,35H,20-28H2,1-7H3
InChIKeyHQSZAFKTSXSZPX-UHFFFAOYSA-N
MW664.84 g/mol
LogP7.65
Rot. Bonds19

About [4-(4-methoxyphenyl)phenyl] 4-[2-[2-[2-[2-(2-tert-butyl-4,4-dimethylpentanoyl)oxyethoxy]ethoxy]ethoxy]ethoxy]benzoate

[4-(4-methoxyphenyl)phenyl] 4-[2-[2-[2-[2-(2-tert-butyl-4,4-dimethylpentanoyl)oxyethoxy]ethoxy]ethoxy]ethoxy]benzoate (PubChem CID 146200818) has the molecular formula C39H52O9 and a molecular weight of 664.84 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)phenyl] 4-[2-[2-[2-[2-(2-tert-butyl-4,4-dimethylpentanoyl)oxyethoxy]ethoxy]ethoxy]ethoxy]benzoate.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)phenyl] 4-[2-[2-[2-[2-(2-tert-butyl-4,4-dimethylpentanoyl)oxyethoxy]ethoxy]ethoxy]ethoxy]benzoate
PubChem CID146200818
Molecular FormulaC39H52O9
Molecular Weight664.84 g/mol
Exact Mass664.36
IUPAC Name[4-(4-methoxyphenyl)phenyl] 4-[2-[2-[2-[2-(2-tert-butyl-4,4-dimethylpentanoyl)oxyethoxy]ethoxy]ethoxy]ethoxy]benzoate
SMILESCOc1ccc(-c2ccc(OC(=O)c3ccc(OCCOCCOCCOCCOC(=O)C(CC(C)(C)C)C(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C39H52O9/c1-38(2,3)28-35(39(4,5)6)37(41)47-27-25-45-23-21-43-20-22-44-24-26-46-33-16-12-31(13-17-33)36(40)48-34-18-10-30(11-19-34)29-8-14-32(42-7)15-9-29/h8-19,35H,20-28H2,1-7H3
InChIKeyHQSZAFKTSXSZPX-UHFFFAOYSA-N
XLogP7.65
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.84
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-methoxyphenyl)phenyl] 4-[2-(2-methylbutanoyloxy)ethoxy]benzoate;methyl 4-[4-[4-[2-(2-methylbutanoyloxy)ethoxy]benzoyl]oxyphenyl]benzoate
CID 160882435
[4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl] 4-[1-[1-[1-(2-tert-butyl-4,4-dimethylpentanoyl)oxypropan-2-yloxy]propan-2-yloxy]propan-2-yloxy]benzoate
CID 170127656
(4-methoxyphenyl) 4-[2-(2-hydroxyethoxy)ethoxy]benzoate
CID 71428362
[4-(4-methoxyphenyl)phenyl] 4-[6-(2-methylbutanoyloxy)hexoxy]benzoate
CID 153445029
[4-(4-isocyanatophenyl)phenyl] 4-[2-[2-[2-(2-methylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoate
CID 155634847
4-[4-[4-[2-[2-[2-(2-methylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoyl]oxybenzoyl]oxybenzoic acid
CID 171460630
[4-[4-(methylamino)phenyl]phenyl] 4-[2-[2-[2-(2-phosphanylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoate
CID 170127805
[4-[4-[4-(2-tert-butyl-4,4-dimethylpentanoyl)oxybutoxy]benzoyl]oxy-3-methylphenyl] 4-[4-(2-tert-butyl-4-methylpentanoyl)oxybutoxy]benzoate
CID 135126936
2-[2-(4-methoxybenzoyl)oxyethoxy]ethyl 4-methoxybenzoate
CID 154279201
[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoxyphenyl)benzoate
CID 19853406
[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59668546
[4-[1-(2-butoxyethoxy)-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
CID 101388009

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)phenyl] 4-[2-[2-[2-[2-(2-tert-butyl-4,4-dimethylpentanoyl)oxyethoxy]ethoxy]ethoxy]ethoxy]benzoate?
The IUPAC name of [4-(4-methoxyphenyl)phenyl] 4-[2-[2-[2-[2-(2-tert-butyl-4,4-dimethylpentanoyl)oxyethoxy]ethoxy]ethoxy]ethoxy]benzoate (CID 146200818) is [4-(4-methoxyphenyl)phenyl] 4-[2-[2-[2-[2-(2-tert-butyl-4,4-dimethylpentanoyl)oxyethoxy]ethoxy]ethoxy]ethoxy]benzoate.
What is the SMILES notation for [4-(4-methoxyphenyl)phenyl] 4-[2-[2-[2-[2-(2-tert-butyl-4,4-dimethylpentanoyl)oxyethoxy]ethoxy]ethoxy]ethoxy]benzoate?
The canonical SMILES for [4-(4-methoxyphenyl)phenyl] 4-[2-[2-[2-[2-(2-tert-butyl-4,4-dimethylpentanoyl)oxyethoxy]ethoxy]ethoxy]ethoxy]benzoate is COc1ccc(-c2ccc(OC(=O)c3ccc(OCCOCCOCCOCCOC(=O)C(CC(C)(C)C)C(C)(C)C)cc3)cc2)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)phenyl] 4-[2-[2-[2-[2-(2-tert-butyl-4,4-dimethylpentanoyl)oxyethoxy]ethoxy]ethoxy]ethoxy]benzoate?
The InChIKey is HQSZAFKTSXSZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52O9/c1-38(2,3)28-35(39(4,5)6)37(41)47-27-25-45-23-21-43-20-22-44-24-26-46-33-16-12-31(13-17-33)36(40)48-34-18-10-30(11-19-34)29-8-14-32(42-7)15-9-29/h8-19,35H,20-28H2,1-7H3.
What are the key properties of [4-(4-methoxyphenyl)phenyl] 4-[2-[2-[2-[2-(2-tert-butyl-4,4-dimethylpentanoyl)oxyethoxy]ethoxy]ethoxy]ethoxy]benzoate?
[4-(4-methoxyphenyl)phenyl] 4-[2-[2-[2-[2-(2-tert-butyl-4,4-dimethylpentanoyl)oxyethoxy]ethoxy]ethoxy]ethoxy]benzoate has a molecular weight of 664.84 g/mol, XLogP of 7.65, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)phenyl] 4-[2-[2-[2-[2-(2-tert-butyl-4,4-dimethylpentanoyl)oxyethoxy]ethoxy]ethoxy]ethoxy]benzoate is sourced from PubChem (CID 146200818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).