methyl 4-[[2-(2-hydroxyphenyl)ethyl-(5-oxohexyl)amino]methyl]benzoate

C23H29NO4 — CID 20828025

IUPACmethyl 4-[[2-(2-hydroxyphenyl)ethyl-(5-oxohexyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(CCCCC(C)=O)CCc2ccccc2O)cc1
InChIInChI=1S/C23H29NO4/c1-18(25)7-5-6-15-24(16-14-20-8-3-4-9-22(20)26)17-19-10-12-21(13-11-19)23(27)28-2/h3-4,8-13,26H,5-7,14-17H2,1-2H3
InChIKeyUIECGLVXEOUBPK-UHFFFAOYSA-N
MW383.49 g/mol
LogP3.98
Rot. Bonds11

About methyl 4-[[2-(2-hydroxyphenyl)ethyl-(5-oxohexyl)amino]methyl]benzoate

methyl 4-[[2-(2-hydroxyphenyl)ethyl-(5-oxohexyl)amino]methyl]benzoate (PubChem CID 20828025) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is methyl 4-[[2-(2-hydroxyphenyl)ethyl-(5-oxohexyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(2-hydroxyphenyl)ethyl-(5-oxohexyl)amino]methyl]benzoate
PubChem CID20828025
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Namemethyl 4-[[2-(2-hydroxyphenyl)ethyl-(5-oxohexyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(CCCCC(C)=O)CCc2ccccc2O)cc1
InChIInChI=1S/C23H29NO4/c1-18(25)7-5-6-15-24(16-14-20-8-3-4-9-22(20)26)17-19-10-12-21(13-11-19)23(27)28-2/h3-4,8-13,26H,5-7,14-17H2,1-2H3
InChIKeyUIECGLVXEOUBPK-UHFFFAOYSA-N
XLogP3.98
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[2-(2-hydroxyphenyl)ethyl-(5-oxohexyl)amino]methyl]benzoate?
The IUPAC name of methyl 4-[[2-(2-hydroxyphenyl)ethyl-(5-oxohexyl)amino]methyl]benzoate (CID 20828025) is methyl 4-[[2-(2-hydroxyphenyl)ethyl-(5-oxohexyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-(2-hydroxyphenyl)ethyl-(5-oxohexyl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-(2-hydroxyphenyl)ethyl-(5-oxohexyl)amino]methyl]benzoate is COC(=O)c1ccc(CN(CCCCC(C)=O)CCc2ccccc2O)cc1.
What is the InChIKey of methyl 4-[[2-(2-hydroxyphenyl)ethyl-(5-oxohexyl)amino]methyl]benzoate?
The InChIKey is UIECGLVXEOUBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4/c1-18(25)7-5-6-15-24(16-14-20-8-3-4-9-22(20)26)17-19-10-12-21(13-11-19)23(27)28-2/h3-4,8-13,26H,5-7,14-17H2,1-2H3.
What are the key properties of methyl 4-[[2-(2-hydroxyphenyl)ethyl-(5-oxohexyl)amino]methyl]benzoate?
methyl 4-[[2-(2-hydroxyphenyl)ethyl-(5-oxohexyl)amino]methyl]benzoate has a molecular weight of 383.49 g/mol, XLogP of 3.98, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(2-hydroxyphenyl)ethyl-(5-oxohexyl)amino]methyl]benzoate is sourced from PubChem (CID 20828025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).