2-[[4-(2-hydroxyethoxycarbonyl)phenyl]methylperoxy]ethyl 4-methylbenzoate

C20H22O7 — CID 122524322

IUPAC2-[[4-(2-hydroxyethoxycarbonyl)phenyl]methylperoxy]ethyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCCOOCc2ccc(C(=O)OCCO)cc2)cc1
InChIInChI=1S/C20H22O7/c1-15-2-6-17(7-3-15)20(23)25-12-13-26-27-14-16-4-8-18(9-5-16)19(22)24-11-10-21/h2-9,21H,10-14H2,1H3
InChIKeyPAIZQWFIPLWBOW-UHFFFAOYSA-N
MW374.39 g/mol
LogP2.45
Rot. Bonds10

About 2-[[4-(2-hydroxyethoxycarbonyl)phenyl]methylperoxy]ethyl 4-methylbenzoate

2-[[4-(2-hydroxyethoxycarbonyl)phenyl]methylperoxy]ethyl 4-methylbenzoate (PubChem CID 122524322) has the molecular formula C20H22O7 and a molecular weight of 374.39 g/mol. Its IUPAC name is 2-[[4-(2-hydroxyethoxycarbonyl)phenyl]methylperoxy]ethyl 4-methylbenzoate.

Molecular Properties

Compound Name2-[[4-(2-hydroxyethoxycarbonyl)phenyl]methylperoxy]ethyl 4-methylbenzoate
PubChem CID122524322
Molecular FormulaC20H22O7
Molecular Weight374.39 g/mol
Exact Mass374.14
IUPAC Name2-[[4-(2-hydroxyethoxycarbonyl)phenyl]methylperoxy]ethyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCCOOCc2ccc(C(=O)OCCO)cc2)cc1
InChIInChI=1S/C20H22O7/c1-15-2-6-17(7-3-15)20(23)25-12-13-26-27-14-16-4-8-18(9-5-16)19(22)24-11-10-21/h2-9,21H,10-14H2,1H3
InChIKeyPAIZQWFIPLWBOW-UHFFFAOYSA-N
XLogP2.45
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-hydroxyethyl 4-(2-hydroxyethoxymethyl)benzoate
CID 69170087
2-(2-methoxyethoxy)ethyl 4-(methylperoxymethyl)benzoate
CID 59927733
4-O-(2-butoxyethyl) 1-O-(2-hydroxyethyl) benzene-1,4-dicarboxylate
CID 175437580
(4-tert-butylphenyl)methyl 4-methylbenzoate
CID 926039
1-O-(2-hydroxyethyl) 4-O-[2-[hydroxy-[2-[4-(2-hydroxyethoxycarbonyl)benzoyl]oxyethoxy]phosphoryl]oxyethyl] benzene-1,4-dicarboxylate
CID 138530108
[3-(4-methylphenyl)-3-oxopropyl] 4-methylbenzoate
CID 157120542
ethyl 4-(2-hydroxyethyl)benzoate
CID 23020689
ethyl 4-[(4-methylphenyl)methyl]benzoate
CID 53487512
2-(2-methylprop-2-enoyloxy)ethyl 4-methylbenzoate
CID 20723903
2-hydroxyethyl 4-(methylsulfanylcarbothioylsulfanylmethyl)benzoate
CID 87163804
ethane;2-(4-hydroxyphenyl)ethyl 4-hydroxybenzoate
CID 162013248
ethane;ethyl 4-methylbenzoate
CID 142095143

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-hydroxyethoxycarbonyl)phenyl]methylperoxy]ethyl 4-methylbenzoate?
The IUPAC name of 2-[[4-(2-hydroxyethoxycarbonyl)phenyl]methylperoxy]ethyl 4-methylbenzoate (CID 122524322) is 2-[[4-(2-hydroxyethoxycarbonyl)phenyl]methylperoxy]ethyl 4-methylbenzoate.
What is the SMILES notation for 2-[[4-(2-hydroxyethoxycarbonyl)phenyl]methylperoxy]ethyl 4-methylbenzoate?
The canonical SMILES for 2-[[4-(2-hydroxyethoxycarbonyl)phenyl]methylperoxy]ethyl 4-methylbenzoate is Cc1ccc(C(=O)OCCOOCc2ccc(C(=O)OCCO)cc2)cc1.
What is the InChIKey of 2-[[4-(2-hydroxyethoxycarbonyl)phenyl]methylperoxy]ethyl 4-methylbenzoate?
The InChIKey is PAIZQWFIPLWBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O7/c1-15-2-6-17(7-3-15)20(23)25-12-13-26-27-14-16-4-8-18(9-5-16)19(22)24-11-10-21/h2-9,21H,10-14H2,1H3.
What are the key properties of 2-[[4-(2-hydroxyethoxycarbonyl)phenyl]methylperoxy]ethyl 4-methylbenzoate?
2-[[4-(2-hydroxyethoxycarbonyl)phenyl]methylperoxy]ethyl 4-methylbenzoate has a molecular weight of 374.39 g/mol, XLogP of 2.45, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-hydroxyethoxycarbonyl)phenyl]methylperoxy]ethyl 4-methylbenzoate is sourced from PubChem (CID 122524322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).