2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]-N-methoxyacetamide

C21H27NO4 — CID 134249275

IUPAC2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]-N-methoxyacetamide
SMILESCONC(=O)COc1cc(C)c(Cc2ccc(O)c(C(C)C)c2)c(C)c1
InChIInChI=1S/C21H27NO4/c1-13(2)18-10-16(6-7-20(18)23)11-19-14(3)8-17(9-15(19)4)26-12-21(24)22-25-5/h6-10,13,23H,11-12H2,1-5H3,(H,22,24)
InChIKeyDXEOEBMNGXDQOK-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.78
Rot. Bonds7

About 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]-N-methoxyacetamide

2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]-N-methoxyacetamide (PubChem CID 134249275) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]-N-methoxyacetamide.

Molecular Properties

Compound Name2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]-N-methoxyacetamide
PubChem CID134249275
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]-N-methoxyacetamide
SMILESCONC(=O)COc1cc(C)c(Cc2ccc(O)c(C(C)C)c2)c(C)c1
InChIInChI=1S/C21H27NO4/c1-13(2)18-10-16(6-7-20(18)23)11-19-14(3)8-17(9-15(19)4)26-12-21(24)22-25-5/h6-10,13,23H,11-12H2,1-5H3,(H,22,24)
InChIKeyDXEOEBMNGXDQOK-UHFFFAOYSA-N
XLogP3.78
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Sobetirome
CID 9862248
N-Hydroxy-2-{4-[3-(4-{[(2r)-2-Hydroxy-3,3-Dimethylbutyl]oxy}-3-Methylphenyl)pentan-3-Yl]-2-Methylphenoxy}acetamide
CID 60167574
N-Hydroxy-2-{4-[3-(4-{[(2s)-2-Hydroxy-3,3-Dimethylbutyl]oxy}-3-Methylphenyl)pentan-3-Yl]-2-Methylphenoxy}acetamide
CID 60167573
{4-[1-(4-Hydroxy-3-isopropyl-phenyl)-but-3-enyl]-3,5-dimethyl-phenoxy}-acetic acid
CID 9799416
2-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenoxy]-N,N-dimethylacetamide
CID 155534195
2-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenoxy]-N-methylacetamide
CID 155546145
{4-[4-Hydroxy-1-(4-hydroxy-3-isopropyl-phenyl)-butyl]-3,5-dimethyl-phenoxy}-acetic acid
CID 9908218
N-hydroxy-2-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]phenoxy]acetamide
CID 71617054
2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]acetamide
CID 73353441
Sob-AM2
CID 134249304
2-[4-[4-(4-Hydroxyphenyl)hexan-3-yl]phenoxy]acetamide
CID 342951
2-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]acetamide
CID 71681355

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]-N-methoxyacetamide?
The IUPAC name of 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]-N-methoxyacetamide (CID 134249275) is 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]-N-methoxyacetamide.
What is the SMILES notation for 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]-N-methoxyacetamide?
The canonical SMILES for 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]-N-methoxyacetamide is CONC(=O)COc1cc(C)c(Cc2ccc(O)c(C(C)C)c2)c(C)c1.
What is the InChIKey of 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]-N-methoxyacetamide?
The InChIKey is DXEOEBMNGXDQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-13(2)18-10-16(6-7-20(18)23)11-19-14(3)8-17(9-15(19)4)26-12-21(24)22-25-5/h6-10,13,23H,11-12H2,1-5H3,(H,22,24).
What are the key properties of 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]-N-methoxyacetamide?
2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]-N-methoxyacetamide has a molecular weight of 357.45 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]-N-methoxyacetamide is sourced from PubChem (CID 134249275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).