4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate

C42H42O15 — CID 140775002

IUPAC4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate
SMILESO=C(OCCOCCOC(=O)c1ccc(C(=O)OCCOCCOC(=O)c2ccc(C(=O)OCCOCCOC(=O)c3ccccc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C42H42O15/c43-37(31-7-3-1-4-8-31)52-25-19-49-21-27-54-39(45)33-11-15-35(16-12-33)41(47)56-29-23-51-24-30-57-42(48)36-17-13-34(14-18-36)40(46)55-28-22-50-20-26-53-38(44)32-9-5-2-6-10-32/h1-18H,19-30H2
InChIKeyORFVZIXTRPOJLP-UHFFFAOYSA-N
MW786.78 g/mol
LogP4.78
Rot. Bonds24

About 4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate

4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate (PubChem CID 140775002) has the molecular formula C42H42O15 and a molecular weight of 786.78 g/mol. Its IUPAC name is 4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate
PubChem CID140775002
Molecular FormulaC42H42O15
Molecular Weight786.78 g/mol
Exact Mass786.25
IUPAC Name4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate
SMILESO=C(OCCOCCOC(=O)c1ccc(C(=O)OCCOCCOC(=O)c2ccc(C(=O)OCCOCCOC(=O)c3ccccc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C42H42O15/c43-37(31-7-3-1-4-8-31)52-25-19-49-21-27-54-39(45)33-11-15-35(16-12-33)41(47)56-29-23-51-24-30-57-42(48)36-17-13-34(14-18-36)40(46)55-28-22-50-20-26-53-38(44)32-9-5-2-6-10-32/h1-18H,19-30H2
InChIKeyORFVZIXTRPOJLP-UHFFFAOYSA-N
XLogP4.78
TPSA185.49 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.78
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzoic acid;2-(2-benzoyloxyethoxy)ethyl benzoate
CID 162019063
2-(aminomethoxy)ethyl benzoate
CID 89228347
2-(4-benzoylbenzoyl)oxyethyl 4-benzoylbenzoate
CID 20532950
2-benzoyloxyethyl benzoate;ethene
CID 67969171
2-(3-methylbutoxy)ethyl benzoate
CID 140608731
2-[2-[2-(4-aminobenzoyl)oxyethoxy]ethoxy]ethyl 4-aminobenzoate
CID 22467709
2-nonoxyethyl benzoate
CID 140608587
2-[2-(1-aminopropoxy)ethoxy]ethyl benzoate
CID 146533433
azane;2-methoxyethyl benzoate
CID 174560204
2-[2-[2-[2-(4-acetylbenzoyl)oxyethoxy]ethoxy]ethoxy]ethyl 4-acetylbenzoate
CID 157029099
2-(chloromethoxy)ethyl benzoate;2-hydroxyethyl benzoate
CID 161417180
2-[2-(propylamino)ethoxy]ethyl benzoate
CID 82532615

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate (CID 140775002) is 4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate is O=C(OCCOCCOC(=O)c1ccc(C(=O)OCCOCCOC(=O)c2ccc(C(=O)OCCOCCOC(=O)c3ccccc3)cc2)cc1)c1ccccc1.
What is the InChIKey of 4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate?
The InChIKey is ORFVZIXTRPOJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42O15/c43-37(31-7-3-1-4-8-31)52-25-19-49-21-27-54-39(45)33-11-15-35(16-12-33)41(47)56-29-23-51-24-30-57-42(48)36-17-13-34(14-18-36)40(46)55-28-22-50-20-26-53-38(44)32-9-5-2-6-10-32/h1-18H,19-30H2.
What are the key properties of 4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate?
4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate has a molecular weight of 786.78 g/mol, XLogP of 4.78, 24 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 140775002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).