2-(4-formylphenoxy)ethyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate

C46H54O10 — CID 91941191

IUPAC2-(4-formylphenoxy)ethyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCC)cc3)c(C(=O)OCCOc3ccc(C=O)cc3)c2)cc1
InChIInChI=1S/C46H54O10/c1-3-5-7-9-11-13-29-51-39-23-17-36(18-24-39)44(48)55-41-27-28-43(42(33-41)46(50)54-32-31-53-38-21-15-35(34-47)16-22-38)56-45(49)37-19-25-40(26-20-37)52-30-14-12-10-8-6-4-2/h15-28,33-34H,3-14,29-32H2,1-2H3
InChIKeyADJNVZHOAFIYAO-UHFFFAOYSA-N
MW766.93 g/mol
LogP10.65
Rot. Bonds26

About 2-(4-formylphenoxy)ethyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate

2-(4-formylphenoxy)ethyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate (PubChem CID 91941191) has the molecular formula C46H54O10 and a molecular weight of 766.93 g/mol. Its IUPAC name is 2-(4-formylphenoxy)ethyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate.

Molecular Properties

Compound Name2-(4-formylphenoxy)ethyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate
PubChem CID91941191
Molecular FormulaC46H54O10
Molecular Weight766.93 g/mol
Exact Mass766.37
IUPAC Name2-(4-formylphenoxy)ethyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCC)cc3)c(C(=O)OCCOc3ccc(C=O)cc3)c2)cc1
InChIInChI=1S/C46H54O10/c1-3-5-7-9-11-13-29-51-39-23-17-36(18-24-39)44(48)55-41-27-28-43(42(33-41)46(50)54-32-31-53-38-21-15-35(34-47)16-22-38)56-45(49)37-19-25-40(26-20-37)52-30-14-12-10-8-6-4-2/h15-28,33-34H,3-14,29-32H2,1-2H3
InChIKeyADJNVZHOAFIYAO-UHFFFAOYSA-N
XLogP10.65
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.93
LogP ≤ 510.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(4-formylphenyl) 4-octoxybenzoate
CID 4089388
2-(4-pentan-2-yloxycarbonylphenoxy)ethyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate
CID 102000231
[3-carbonochloridoyl-4-(4-octoxybenzoyl)oxyphenyl] 4-octoxybenzoate
CID 14511967
2,5-bis[(4-pentoxybenzoyl)oxy]benzoic acid
CID 86195892
but-1-ene;(4-propoxyphenyl)methyl 2,5-bis[(4-dodecoxybenzoyl)oxy]benzoate
CID 91941188
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate
CID 102124974
[11-oxo-11-(2,3,4,5,6-pentafluorophenoxy)undecyl] 2,5-bis[(4-decoxybenzoyl)oxy]benzoate
CID 101166363
2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]ethyl 2,5-bis[[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy]benzoate
CID 54207416
tetradecyl 2,5-bis[[4-(oxiran-2-ylmethoxy)benzoyl]oxy]benzoate
CID 102253340
pentadecyl 2,5-bis[[4-(oxiran-2-ylmethoxy)benzoyl]oxy]benzoate
CID 102253334
methyl 5-(4-dodecoxybenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 167242789
pentyl 2,5-bis[[4-[11-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecoxy]benzoyl]oxy]benzoate
CID 20734021

Frequently Asked Questions

What is the IUPAC name of 2-(4-formylphenoxy)ethyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate?
The IUPAC name of 2-(4-formylphenoxy)ethyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate (CID 91941191) is 2-(4-formylphenoxy)ethyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate.
What is the SMILES notation for 2-(4-formylphenoxy)ethyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate?
The canonical SMILES for 2-(4-formylphenoxy)ethyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate is CCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCC)cc3)c(C(=O)OCCOc3ccc(C=O)cc3)c2)cc1.
What is the InChIKey of 2-(4-formylphenoxy)ethyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate?
The InChIKey is ADJNVZHOAFIYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54O10/c1-3-5-7-9-11-13-29-51-39-23-17-36(18-24-39)44(48)55-41-27-28-43(42(33-41)46(50)54-32-31-53-38-21-15-35(34-47)16-22-38)56-45(49)37-19-25-40(26-20-37)52-30-14-12-10-8-6-4-2/h15-28,33-34H,3-14,29-32H2,1-2H3.
What are the key properties of 2-(4-formylphenoxy)ethyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate?
2-(4-formylphenoxy)ethyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate has a molecular weight of 766.93 g/mol, XLogP of 10.65, 26 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-formylphenoxy)ethyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate is sourced from PubChem (CID 91941191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).