[5-[1-hydroxy-2-(methylamino)ethyl]-2-(4-methylphenoxy)phenyl]methyl 4,4-dimethylpentanoate

C24H33NO4 — CID 54068018

IUPAC[5-[1-hydroxy-2-(methylamino)ethyl]-2-(4-methylphenoxy)phenyl]methyl 4,4-dimethylpentanoate
SMILESCNCC(O)c1ccc(Oc2ccc(C)cc2)c(COC(=O)CCC(C)(C)C)c1
InChIInChI=1S/C24H33NO4/c1-17-6-9-20(10-7-17)29-22-11-8-18(21(26)15-25-5)14-19(22)16-28-23(27)12-13-24(2,3)4/h6-11,14,21,25-26H,12-13,15-16H2,1-5H3
InChIKeyMEKQYWVZQSYDSA-UHFFFAOYSA-N
MW399.53 g/mol
LogP4.91
Rot. Bonds9

About [5-[1-hydroxy-2-(methylamino)ethyl]-2-(4-methylphenoxy)phenyl]methyl 4,4-dimethylpentanoate

[5-[1-hydroxy-2-(methylamino)ethyl]-2-(4-methylphenoxy)phenyl]methyl 4,4-dimethylpentanoate (PubChem CID 54068018) has the molecular formula C24H33NO4 and a molecular weight of 399.53 g/mol. Its IUPAC name is [5-[1-hydroxy-2-(methylamino)ethyl]-2-(4-methylphenoxy)phenyl]methyl 4,4-dimethylpentanoate.

Molecular Properties

Compound Name[5-[1-hydroxy-2-(methylamino)ethyl]-2-(4-methylphenoxy)phenyl]methyl 4,4-dimethylpentanoate
PubChem CID54068018
Molecular FormulaC24H33NO4
Molecular Weight399.53 g/mol
Exact Mass399.24
IUPAC Name[5-[1-hydroxy-2-(methylamino)ethyl]-2-(4-methylphenoxy)phenyl]methyl 4,4-dimethylpentanoate
SMILESCNCC(O)c1ccc(Oc2ccc(C)cc2)c(COC(=O)CCC(C)(C)C)c1
InChIInChI=1S/C24H33NO4/c1-17-6-9-20(10-7-17)29-22-11-8-18(21(26)15-25-5)14-19(22)16-28-23(27)12-13-24(2,3)4/h6-11,14,21,25-26H,12-13,15-16H2,1-5H3
InChIKeyMEKQYWVZQSYDSA-UHFFFAOYSA-N
XLogP4.91
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[1-hydroxy-2-(methylamino)ethyl]-2-(4-methylphenoxy)phenyl]methyl 4,4-dimethylpentanoate?
The IUPAC name of [5-[1-hydroxy-2-(methylamino)ethyl]-2-(4-methylphenoxy)phenyl]methyl 4,4-dimethylpentanoate (CID 54068018) is [5-[1-hydroxy-2-(methylamino)ethyl]-2-(4-methylphenoxy)phenyl]methyl 4,4-dimethylpentanoate.
What is the SMILES notation for [5-[1-hydroxy-2-(methylamino)ethyl]-2-(4-methylphenoxy)phenyl]methyl 4,4-dimethylpentanoate?
The canonical SMILES for [5-[1-hydroxy-2-(methylamino)ethyl]-2-(4-methylphenoxy)phenyl]methyl 4,4-dimethylpentanoate is CNCC(O)c1ccc(Oc2ccc(C)cc2)c(COC(=O)CCC(C)(C)C)c1.
What is the InChIKey of [5-[1-hydroxy-2-(methylamino)ethyl]-2-(4-methylphenoxy)phenyl]methyl 4,4-dimethylpentanoate?
The InChIKey is MEKQYWVZQSYDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO4/c1-17-6-9-20(10-7-17)29-22-11-8-18(21(26)15-25-5)14-19(22)16-28-23(27)12-13-24(2,3)4/h6-11,14,21,25-26H,12-13,15-16H2,1-5H3.
What are the key properties of [5-[1-hydroxy-2-(methylamino)ethyl]-2-(4-methylphenoxy)phenyl]methyl 4,4-dimethylpentanoate?
[5-[1-hydroxy-2-(methylamino)ethyl]-2-(4-methylphenoxy)phenyl]methyl 4,4-dimethylpentanoate has a molecular weight of 399.53 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-hydroxy-2-(methylamino)ethyl]-2-(4-methylphenoxy)phenyl]methyl 4,4-dimethylpentanoate is sourced from PubChem (CID 54068018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).