2-[4-[[5-[[4-(2-hydroperoxyethoxy)phenyl]methyl]-2-(2-hydroxyethoxy)phenyl]methyl]phenoxy]ethanol

C26H30O7 — CID 176586407

IUPAC2-[4-[[5-[[4-(2-hydroperoxyethoxy)phenyl]methyl]-2-(2-hydroxyethoxy)phenyl]methyl]phenoxy]ethanol
SMILESOCCOc1ccc(Cc2cc(Cc3ccc(OCCOO)cc3)ccc2OCCO)cc1
InChIInChI=1S/C26H30O7/c27-11-13-30-24-8-3-21(4-9-24)18-23-19-22(5-10-26(23)32-14-12-28)17-20-1-6-25(7-2-20)31-15-16-33-29/h1-10,19,27-29H,11-18H2
InChIKeyFSZSUXJNOZMBBU-UHFFFAOYSA-N
MW454.52 g/mol
LogP3.48
Rot. Bonds14

About 2-[4-[[5-[[4-(2-hydroperoxyethoxy)phenyl]methyl]-2-(2-hydroxyethoxy)phenyl]methyl]phenoxy]ethanol

2-[4-[[5-[[4-(2-hydroperoxyethoxy)phenyl]methyl]-2-(2-hydroxyethoxy)phenyl]methyl]phenoxy]ethanol (PubChem CID 176586407) has the molecular formula C26H30O7 and a molecular weight of 454.52 g/mol. Its IUPAC name is 2-[4-[[5-[[4-(2-hydroperoxyethoxy)phenyl]methyl]-2-(2-hydroxyethoxy)phenyl]methyl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[4-[[5-[[4-(2-hydroperoxyethoxy)phenyl]methyl]-2-(2-hydroxyethoxy)phenyl]methyl]phenoxy]ethanol
PubChem CID176586407
Molecular FormulaC26H30O7
Molecular Weight454.52 g/mol
Exact Mass454.20
IUPAC Name2-[4-[[5-[[4-(2-hydroperoxyethoxy)phenyl]methyl]-2-(2-hydroxyethoxy)phenyl]methyl]phenoxy]ethanol
SMILESOCCOc1ccc(Cc2cc(Cc3ccc(OCCOO)cc3)ccc2OCCO)cc1
InChIInChI=1S/C26H30O7/c27-11-13-30-24-8-3-21(4-9-24)18-23-19-22(5-10-26(23)32-14-12-28)17-20-1-6-25(7-2-20)31-15-16-33-29/h1-10,19,27-29H,11-18H2
InChIKeyFSZSUXJNOZMBBU-UHFFFAOYSA-N
XLogP3.48
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 53.48
H-Bond Donors ≤ 53
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-[4-[[4-(2-hydroxyethoxy)-3-[[4-(2-hydroxyethoxy)phenyl]methyl]phenyl]methyl]phenoxy]ethanol
CID 164757819
2,4-bis[(4-hydroxyphenyl)methyl]phenol;1,3-dioxolan-2-one;2-[4-[[4-(2-hydroxyethoxy)-3-[[4-(2-hydroxyethoxy)phenyl]methyl]phenyl]methyl]phenoxy]ethanol;methane
CID 164950217
2-(2-benzyl-4-methylphenoxy)ethanol
CID 156845812
2-[4-[(5-bromo-2-chlorophenyl)methyl]phenoxy]ethanol
CID 59557784
2-[2-(2-hydroxyethoxy)-5-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]phenyl]ethanol
CID 19034529
CID 162335780
CID 162335780
2-[4-[4-[4-(2-hydroxyethoxy)-3-methylphenyl]phenyl]phenoxy]ethanol
CID 67511777
2-[3-(hydroxymethyl)-4-(2-methoxyethoxy)phenyl]ethanol
CID 58235144
bis[[4-(2-hydroxyethoxy)phenyl]methyl]azanium
CID 102448547
CID 90413070
CID 90413070
2-[4-ethyl-3-(2-hydroxyethoxy)phenoxy]ethanol
CID 23651183
2-[2-[2-[2-[2-[4-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 102253711

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[[4-(2-hydroperoxyethoxy)phenyl]methyl]-2-(2-hydroxyethoxy)phenyl]methyl]phenoxy]ethanol?
The IUPAC name of 2-[4-[[5-[[4-(2-hydroperoxyethoxy)phenyl]methyl]-2-(2-hydroxyethoxy)phenyl]methyl]phenoxy]ethanol (CID 176586407) is 2-[4-[[5-[[4-(2-hydroperoxyethoxy)phenyl]methyl]-2-(2-hydroxyethoxy)phenyl]methyl]phenoxy]ethanol.
What is the SMILES notation for 2-[4-[[5-[[4-(2-hydroperoxyethoxy)phenyl]methyl]-2-(2-hydroxyethoxy)phenyl]methyl]phenoxy]ethanol?
The canonical SMILES for 2-[4-[[5-[[4-(2-hydroperoxyethoxy)phenyl]methyl]-2-(2-hydroxyethoxy)phenyl]methyl]phenoxy]ethanol is OCCOc1ccc(Cc2cc(Cc3ccc(OCCOO)cc3)ccc2OCCO)cc1.
What is the InChIKey of 2-[4-[[5-[[4-(2-hydroperoxyethoxy)phenyl]methyl]-2-(2-hydroxyethoxy)phenyl]methyl]phenoxy]ethanol?
The InChIKey is FSZSUXJNOZMBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O7/c27-11-13-30-24-8-3-21(4-9-24)18-23-19-22(5-10-26(23)32-14-12-28)17-20-1-6-25(7-2-20)31-15-16-33-29/h1-10,19,27-29H,11-18H2.
What are the key properties of 2-[4-[[5-[[4-(2-hydroperoxyethoxy)phenyl]methyl]-2-(2-hydroxyethoxy)phenyl]methyl]phenoxy]ethanol?
2-[4-[[5-[[4-(2-hydroperoxyethoxy)phenyl]methyl]-2-(2-hydroxyethoxy)phenyl]methyl]phenoxy]ethanol has a molecular weight of 454.52 g/mol, XLogP of 3.48, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[[4-(2-hydroperoxyethoxy)phenyl]methyl]-2-(2-hydroxyethoxy)phenyl]methyl]phenoxy]ethanol is sourced from PubChem (CID 176586407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).