4-[2-[4-[2-hydroxy-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenol

C36H40O6 — CID 59330842

IUPAC4-[2-[4-[2-hydroxy-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenol
SMILESCC(C)(c1ccc(O)cc1)c1ccc(OCC(O)COc2ccc(C(C)(C)c3ccc(OCC4CO4)cc3)cc2)cc1
InChIInChI=1S/C36H40O6/c1-35(2,25-5-13-29(37)14-6-25)26-7-15-31(16-8-26)39-21-30(38)22-40-32-17-9-27(10-18-32)36(3,4)28-11-19-33(20-12-28)41-23-34-24-42-34/h5-20,30,34,37-38H,21-24H2,1-4H3
InChIKeyIGHXOMNBEOFMQE-UHFFFAOYSA-N
MW568.71 g/mol
LogP6.64
Rot. Bonds13

About 4-[2-[4-[2-hydroxy-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenol

4-[2-[4-[2-hydroxy-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenol (PubChem CID 59330842) has the molecular formula C36H40O6 and a molecular weight of 568.71 g/mol. Its IUPAC name is 4-[2-[4-[2-hydroxy-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenol.

Molecular Properties

Compound Name4-[2-[4-[2-hydroxy-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenol
PubChem CID59330842
Molecular FormulaC36H40O6
Molecular Weight568.71 g/mol
Exact Mass568.28
IUPAC Name4-[2-[4-[2-hydroxy-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenol
SMILESCC(C)(c1ccc(O)cc1)c1ccc(OCC(O)COc2ccc(C(C)(C)c3ccc(OCC4CO4)cc3)cc2)cc1
InChIInChI=1S/C36H40O6/c1-35(2,25-5-13-29(37)14-6-25)26-7-15-31(16-8-26)39-21-30(38)22-40-32-17-9-27(10-18-32)36(3,4)28-11-19-33(20-12-28)41-23-34-24-42-34/h5-20,30,34,37-38H,21-24H2,1-4H3
InChIKeyIGHXOMNBEOFMQE-UHFFFAOYSA-N
XLogP6.64
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.71
LogP ≤ 56.64
H-Bond Donors ≤ 52
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-[2-hydroxy-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenol?
The IUPAC name of 4-[2-[4-[2-hydroxy-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenol (CID 59330842) is 4-[2-[4-[2-hydroxy-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenol.
What is the SMILES notation for 4-[2-[4-[2-hydroxy-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenol?
The canonical SMILES for 4-[2-[4-[2-hydroxy-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenol is CC(C)(c1ccc(O)cc1)c1ccc(OCC(O)COc2ccc(C(C)(C)c3ccc(OCC4CO4)cc3)cc2)cc1.
What is the InChIKey of 4-[2-[4-[2-hydroxy-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenol?
The InChIKey is IGHXOMNBEOFMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40O6/c1-35(2,25-5-13-29(37)14-6-25)26-7-15-31(16-8-26)39-21-30(38)22-40-32-17-9-27(10-18-32)36(3,4)28-11-19-33(20-12-28)41-23-34-24-42-34/h5-20,30,34,37-38H,21-24H2,1-4H3.
What are the key properties of 4-[2-[4-[2-hydroxy-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenol?
4-[2-[4-[2-hydroxy-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenol has a molecular weight of 568.71 g/mol, XLogP of 6.64, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-hydroxy-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenol is sourced from PubChem (CID 59330842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).