4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;3-(oxiran-2-ylmethoxy)propane-1,2-diol

C21H28O6 — CID 118797169

IUPAC4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;3-(oxiran-2-ylmethoxy)propane-1,2-diol
SMILESCC(C)(c1ccc(O)cc1)c1ccc(O)cc1.OCC(O)COCC1CO1
InChIInChI=1S/C15H16O2.C6H12O4/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;7-1-5(8)2-9-3-6-4-10-6/h3-10,16-17H,1-2H3;5-8H,1-4H2
InChIKeyLUXUHSRMVFIVGX-UHFFFAOYSA-N
MW376.45 g/mol
LogP2.18
Rot. Bonds7

About 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;3-(oxiran-2-ylmethoxy)propane-1,2-diol

4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;3-(oxiran-2-ylmethoxy)propane-1,2-diol (PubChem CID 118797169) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;3-(oxiran-2-ylmethoxy)propane-1,2-diol.

Molecular Properties

Compound Name4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;3-(oxiran-2-ylmethoxy)propane-1,2-diol
PubChem CID118797169
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Name4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;3-(oxiran-2-ylmethoxy)propane-1,2-diol
SMILESCC(C)(c1ccc(O)cc1)c1ccc(O)cc1.OCC(O)COCC1CO1
InChIInChI=1S/C15H16O2.C6H12O4/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;7-1-5(8)2-9-3-6-4-10-6/h3-10,16-17H,1-2H3;5-8H,1-4H2
InChIKeyLUXUHSRMVFIVGX-UHFFFAOYSA-N
XLogP2.18
TPSA102.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;3-(oxiran-2-ylmethoxy)propane-1,2-diol?
The IUPAC name of 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;3-(oxiran-2-ylmethoxy)propane-1,2-diol (CID 118797169) is 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;3-(oxiran-2-ylmethoxy)propane-1,2-diol.
What is the SMILES notation for 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;3-(oxiran-2-ylmethoxy)propane-1,2-diol?
The canonical SMILES for 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;3-(oxiran-2-ylmethoxy)propane-1,2-diol is CC(C)(c1ccc(O)cc1)c1ccc(O)cc1.OCC(O)COCC1CO1.
What is the InChIKey of 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;3-(oxiran-2-ylmethoxy)propane-1,2-diol?
The InChIKey is LUXUHSRMVFIVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2.C6H12O4/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;7-1-5(8)2-9-3-6-4-10-6/h3-10,16-17H,1-2H3;5-8H,1-4H2.
What are the key properties of 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;3-(oxiran-2-ylmethoxy)propane-1,2-diol?
4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;3-(oxiran-2-ylmethoxy)propane-1,2-diol has a molecular weight of 376.45 g/mol, XLogP of 2.18, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;3-(oxiran-2-ylmethoxy)propane-1,2-diol is sourced from PubChem (CID 118797169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).