2-[4-[[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]methyl]-2-methylphenoxy]-N-hydroxyacetamide

C23H31NO5 — CID 123354712

IUPAC2-[4-[[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]methyl]-2-methylphenoxy]-N-hydroxyacetamide
SMILESCCC(O)(CC)COc1ccc(Cc2ccc(OCC(=O)NO)c(C)c2)cc1C
InChIInChI=1S/C23H31NO5/c1-5-23(26,6-2)15-29-21-10-8-19(12-17(21)4)13-18-7-9-20(16(3)11-18)28-14-22(25)24-27/h7-12,26-27H,5-6,13-15H2,1-4H3,(H,24,25)
InChIKeyWSWKFEHDGBDCDJ-UHFFFAOYSA-N
MW401.50 g/mol
LogP3.71
Rot. Bonds10

About 2-[4-[[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]methyl]-2-methylphenoxy]-N-hydroxyacetamide

2-[4-[[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]methyl]-2-methylphenoxy]-N-hydroxyacetamide (PubChem CID 123354712) has the molecular formula C23H31NO5 and a molecular weight of 401.50 g/mol. Its IUPAC name is 2-[4-[[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]methyl]-2-methylphenoxy]-N-hydroxyacetamide.

Molecular Properties

Compound Name2-[4-[[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]methyl]-2-methylphenoxy]-N-hydroxyacetamide
PubChem CID123354712
Molecular FormulaC23H31NO5
Molecular Weight401.50 g/mol
Exact Mass401.22
IUPAC Name2-[4-[[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]methyl]-2-methylphenoxy]-N-hydroxyacetamide
SMILESCCC(O)(CC)COc1ccc(Cc2ccc(OCC(=O)NO)c(C)c2)cc1C
InChIInChI=1S/C23H31NO5/c1-5-23(26,6-2)15-29-21-10-8-19(12-17(21)4)13-18-7-9-20(16(3)11-18)28-14-22(25)24-27/h7-12,26-27H,5-6,13-15H2,1-4H3,(H,24,25)
InChIKeyWSWKFEHDGBDCDJ-UHFFFAOYSA-N
XLogP3.71
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]methyl]-2-methylphenoxy]-N-hydroxyacetamide?
The IUPAC name of 2-[4-[[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]methyl]-2-methylphenoxy]-N-hydroxyacetamide (CID 123354712) is 2-[4-[[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]methyl]-2-methylphenoxy]-N-hydroxyacetamide.
What is the SMILES notation for 2-[4-[[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]methyl]-2-methylphenoxy]-N-hydroxyacetamide?
The canonical SMILES for 2-[4-[[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]methyl]-2-methylphenoxy]-N-hydroxyacetamide is CCC(O)(CC)COc1ccc(Cc2ccc(OCC(=O)NO)c(C)c2)cc1C.
What is the InChIKey of 2-[4-[[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]methyl]-2-methylphenoxy]-N-hydroxyacetamide?
The InChIKey is WSWKFEHDGBDCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO5/c1-5-23(26,6-2)15-29-21-10-8-19(12-17(21)4)13-18-7-9-20(16(3)11-18)28-14-22(25)24-27/h7-12,26-27H,5-6,13-15H2,1-4H3,(H,24,25).
What are the key properties of 2-[4-[[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]methyl]-2-methylphenoxy]-N-hydroxyacetamide?
2-[4-[[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]methyl]-2-methylphenoxy]-N-hydroxyacetamide has a molecular weight of 401.50 g/mol, XLogP of 3.71, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]methyl]-2-methylphenoxy]-N-hydroxyacetamide is sourced from PubChem (CID 123354712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).