methyl 4-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]anilino]benzoate

C25H28N2O5 — CID 59119466

IUPACmethyl 4-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]anilino]benzoate
SMILESCOC(=O)c1ccc(Nc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1
InChIInChI=1S/C25H28N2O5/c1-32-25(31)18-4-9-22(10-5-18)27-21-7-2-17(3-8-21)12-13-26-15-24(30)19-6-11-23(29)20(14-19)16-28/h2-11,14,24,26-30H,12-13,15-16H2,1H3
InChIKeyIHDUMNORHVLGLK-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.28
Rot. Bonds10

About methyl 4-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]anilino]benzoate

methyl 4-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]anilino]benzoate (PubChem CID 59119466) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is methyl 4-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]anilino]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]anilino]benzoate
PubChem CID59119466
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Namemethyl 4-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]anilino]benzoate
SMILESCOC(=O)c1ccc(Nc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1
InChIInChI=1S/C25H28N2O5/c1-32-25(31)18-4-9-22(10-5-18)27-21-7-2-17(3-8-21)12-13-26-15-24(30)19-6-11-23(29)20(14-19)16-28/h2-11,14,24,26-30H,12-13,15-16H2,1H3
InChIKeyIHDUMNORHVLGLK-UHFFFAOYSA-N
XLogP3.28
TPSA111.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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 methyl 4-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]anilino]benzoate?
The IUPAC name of methyl 4-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]anilino]benzoate (CID 59119466) is methyl 4-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]anilino]benzoate.
What is the SMILES notation for methyl 4-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]anilino]benzoate?
The canonical SMILES for methyl 4-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]anilino]benzoate is COC(=O)c1ccc(Nc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1.
What is the InChIKey of methyl 4-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]anilino]benzoate?
The InChIKey is IHDUMNORHVLGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-32-25(31)18-4-9-22(10-5-18)27-21-7-2-17(3-8-21)12-13-26-15-24(30)19-6-11-23(29)20(14-19)16-28/h2-11,14,24,26-30H,12-13,15-16H2,1H3.
What are the key properties of methyl 4-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]anilino]benzoate?
methyl 4-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]anilino]benzoate has a molecular weight of 436.51 g/mol, XLogP of 3.28, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]anilino]benzoate is sourced from PubChem (CID 59119466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).