4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane

C56H58O9 — CID 161041775

IUPAC4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane
SMILESCC(C)(c1ccc(O)cc1)c1ccc(O)cc1.CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1.CC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C21H24O4.C20H18O3.C15H16O2/c1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20;1-20(14-2-8-17(21)9-3-14,15-4-10-18(22)11-5-15)16-6-12-19(23)13-7-16;1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,19-20H,11-14H2,1-2H3;2-13,21-23H,1H3;3-10,16-17H,1-2H3
InChIKeyUAYZTBBLJRYABB-UHFFFAOYSA-N
MW875.07 g/mol
LogP11.15
Rot. Bonds13

About 4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane

4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane (PubChem CID 161041775) has the molecular formula C56H58O9 and a molecular weight of 875.07 g/mol. Its IUPAC name is 4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane.

Molecular Properties

Compound Name4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane
PubChem CID161041775
Molecular FormulaC56H58O9
Molecular Weight875.07 g/mol
Exact Mass874.41
IUPAC Name4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane
SMILESCC(C)(c1ccc(O)cc1)c1ccc(O)cc1.CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1.CC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C21H24O4.C20H18O3.C15H16O2/c1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20;1-20(14-2-8-17(21)9-3-14,15-4-10-18(22)11-5-15)16-6-12-19(23)13-7-16;1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,19-20H,11-14H2,1-2H3;2-13,21-23H,1H3;3-10,16-17H,1-2H3
InChIKeyUAYZTBBLJRYABB-UHFFFAOYSA-N
XLogP11.15
TPSA144.67 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.07
LogP ≤ 511.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenol
CID 88996492
1-[4-[1-[4-(2-hydroxypropoxy)phenyl]-1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]ethyl]phenoxy]propan-2-ol
CID 57097261
2-[[4-[1,1-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]ethyl]phenoxy]methyl]oxirane
CID 90352627
2-(oxiran-2-ylmethoxymethyl)oxirane;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane
CID 18780787
2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)phenyl]ethyl]phenyl]propan-2-yl]-2,6-dimethylphenoxy]methyl]oxirane
CID 22168382
methane;4-(oxiran-2-ylmethoxy)phenol
CID 159818409
[2-[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]ethyl]phenoxy]cyclopropyl]methanol
CID 148553711
4-[2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenol;2-methyloxirane;4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenol;propane
CID 142097785
1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 159105635
1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;methane
CID 158673985
1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 20685097
2-[[4-[2-[4-[1,1-bis[2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenyl]propan-2-yl]phenoxy]methyl]oxirane
CID 87592763

Frequently Asked Questions

What is the IUPAC name of 4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane?
The IUPAC name of 4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane (CID 161041775) is 4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane.
What is the SMILES notation for 4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane?
The canonical SMILES for 4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane is CC(C)(c1ccc(O)cc1)c1ccc(O)cc1.CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1.CC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1.
What is the InChIKey of 4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane?
The InChIKey is UAYZTBBLJRYABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4.C20H18O3.C15H16O2/c1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20;1-20(14-2-8-17(21)9-3-14,15-4-10-18(22)11-5-15)16-6-12-19(23)13-7-16;1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,19-20H,11-14H2,1-2H3;2-13,21-23H,1H3;3-10,16-17H,1-2H3.
What are the key properties of 4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane?
4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane has a molecular weight of 875.07 g/mol, XLogP of 11.15, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane is sourced from PubChem (CID 161041775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).