4-[1-hydroxy-2-[2-[4-(2-hydroxy-2-phenylethoxy)phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol

C25H29NO5 — CID 22712045

IUPAC4-[1-hydroxy-2-[2-[4-(2-hydroxy-2-phenylethoxy)phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol
SMILESOCc1cc(C(O)CNCCc2ccc(OCC(O)c3ccccc3)cc2)ccc1O
InChIInChI=1S/C25H29NO5/c27-16-21-14-20(8-11-23(21)28)24(29)15-26-13-12-18-6-9-22(10-7-18)31-17-25(30)19-4-2-1-3-5-19/h1-11,14,24-30H,12-13,15-17H2
InChIKeyVBMYBJFEOATURT-UHFFFAOYSA-N
MW423.51 g/mol
LogP2.86
Rot. Bonds11

About 4-[1-hydroxy-2-[2-[4-(2-hydroxy-2-phenylethoxy)phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol

4-[1-hydroxy-2-[2-[4-(2-hydroxy-2-phenylethoxy)phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol (PubChem CID 22712045) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is 4-[1-hydroxy-2-[2-[4-(2-hydroxy-2-phenylethoxy)phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol.

Molecular Properties

Compound Name4-[1-hydroxy-2-[2-[4-(2-hydroxy-2-phenylethoxy)phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol
PubChem CID22712045
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Name4-[1-hydroxy-2-[2-[4-(2-hydroxy-2-phenylethoxy)phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol
SMILESOCc1cc(C(O)CNCCc2ccc(OCC(O)c3ccccc3)cc2)ccc1O
InChIInChI=1S/C25H29NO5/c27-16-21-14-20(8-11-23(21)28)24(29)15-26-13-12-18-6-9-22(10-7-18)31-17-25(30)19-4-2-1-3-5-19/h1-11,14,24-30H,12-13,15-17H2
InChIKeyVBMYBJFEOATURT-UHFFFAOYSA-N
XLogP2.86
TPSA102.18 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 52.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-[2-[4-(2-hydroxy-2-phenylethoxy)phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol?
The IUPAC name of 4-[1-hydroxy-2-[2-[4-(2-hydroxy-2-phenylethoxy)phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol (CID 22712045) is 4-[1-hydroxy-2-[2-[4-(2-hydroxy-2-phenylethoxy)phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol.
What is the SMILES notation for 4-[1-hydroxy-2-[2-[4-(2-hydroxy-2-phenylethoxy)phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol?
The canonical SMILES for 4-[1-hydroxy-2-[2-[4-(2-hydroxy-2-phenylethoxy)phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol is OCc1cc(C(O)CNCCc2ccc(OCC(O)c3ccccc3)cc2)ccc1O.
What is the InChIKey of 4-[1-hydroxy-2-[2-[4-(2-hydroxy-2-phenylethoxy)phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol?
The InChIKey is VBMYBJFEOATURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO5/c27-16-21-14-20(8-11-23(21)28)24(29)15-26-13-12-18-6-9-22(10-7-18)31-17-25(30)19-4-2-1-3-5-19/h1-11,14,24-30H,12-13,15-17H2.
What are the key properties of 4-[1-hydroxy-2-[2-[4-(2-hydroxy-2-phenylethoxy)phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol?
4-[1-hydroxy-2-[2-[4-(2-hydroxy-2-phenylethoxy)phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol has a molecular weight of 423.51 g/mol, XLogP of 2.86, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-[2-[4-(2-hydroxy-2-phenylethoxy)phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol is sourced from PubChem (CID 22712045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).