N-hydroxy-2-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-(hydroxymethyl)phenoxy]acetamide

C27H39NO6 — CID 71616932

IUPACN-hydroxy-2-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-(hydroxymethyl)phenoxy]acetamide
SMILESCCC(CC)(c1ccc(OCC(O)C(C)(C)C)c(C)c1)c1ccc(OCC(=O)NO)c(CO)c1
InChIInChI=1S/C27H39NO6/c1-7-27(8-2,21-10-12-23(19(14-21)15-29)34-17-25(31)28-32)20-9-11-22(18(3)13-20)33-16-24(30)26(4,5)6/h9-14,24,29-30,32H,7-8,15-17H2,1-6H3,(H,28,31)
InChIKeyNIRIMSZQQQOJMX-UHFFFAOYSA-N
MW473.61 g/mol
LogP4.26
Rot. Bonds11

About N-hydroxy-2-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-(hydroxymethyl)phenoxy]acetamide

N-hydroxy-2-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-(hydroxymethyl)phenoxy]acetamide (PubChem CID 71616932) has the molecular formula C27H39NO6 and a molecular weight of 473.61 g/mol. Its IUPAC name is N-hydroxy-2-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-(hydroxymethyl)phenoxy]acetamide.

Molecular Properties

Compound NameN-hydroxy-2-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-(hydroxymethyl)phenoxy]acetamide
PubChem CID71616932
Molecular FormulaC27H39NO6
Molecular Weight473.61 g/mol
Exact Mass473.28
IUPAC NameN-hydroxy-2-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-(hydroxymethyl)phenoxy]acetamide
SMILESCCC(CC)(c1ccc(OCC(O)C(C)(C)C)c(C)c1)c1ccc(OCC(=O)NO)c(CO)c1
InChIInChI=1S/C27H39NO6/c1-7-27(8-2,21-10-12-23(19(14-21)15-29)34-17-25(31)28-32)20-9-11-22(18(3)13-20)33-16-24(30)26(4,5)6/h9-14,24,29-30,32H,7-8,15-17H2,1-6H3,(H,28,31)
InChIKeyNIRIMSZQQQOJMX-UHFFFAOYSA-N
XLogP4.26
TPSA108.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.61
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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Related Compounds

LG190178
CID 15521397
(2S)-3-{4-[1-ethyl-1-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)propyl]-2-methylphenoxy}propane-1,2-diol
CID 24936209
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
1-[4-[3-[4-(2,3-Dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one
CID 20647489
(R)-3-(4-(3-(4-((S)-2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl)pentan-3-yl)-2-methylphenoxy)propane-1,2-diol
CID 44455867
(R)-3-(4-(3-(4-((R)-2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl)pentan-3-yl)-2-methylphenoxy)propane-1,2-diol
CID 44455886
(S)-3-(4-(3-(4-((S)-2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl)pentan-3-yl)-2-methylphenoxy)propane-1,2-diol
CID 44455888
(R)-1-(4-(3-(4-(2,3-dihydroxypropoxy)-3-methylphenyl)pentan-3-yl)-2-methylphenoxy)-3,3-dimethylbutan-2-one
CID 52944606
(S)-1-(4-(3-(4-(2,3-dihydroxypropoxy)-3-methylphenyl)pentan-3-yl)-2-methylphenoxy)-3,3-dimethylbutan-2-one
CID 52949572
Propan-2-yl 2-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenoxy]acetate
CID 155520303
2-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenoxy]-N,N-dimethylacetamide
CID 155534195

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-(hydroxymethyl)phenoxy]acetamide?
The IUPAC name of N-hydroxy-2-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-(hydroxymethyl)phenoxy]acetamide (CID 71616932) is N-hydroxy-2-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-(hydroxymethyl)phenoxy]acetamide.
What is the SMILES notation for N-hydroxy-2-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-(hydroxymethyl)phenoxy]acetamide?
The canonical SMILES for N-hydroxy-2-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-(hydroxymethyl)phenoxy]acetamide is CCC(CC)(c1ccc(OCC(O)C(C)(C)C)c(C)c1)c1ccc(OCC(=O)NO)c(CO)c1.
What is the InChIKey of N-hydroxy-2-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-(hydroxymethyl)phenoxy]acetamide?
The InChIKey is NIRIMSZQQQOJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO6/c1-7-27(8-2,21-10-12-23(19(14-21)15-29)34-17-25(31)28-32)20-9-11-22(18(3)13-20)33-16-24(30)26(4,5)6/h9-14,24,29-30,32H,7-8,15-17H2,1-6H3,(H,28,31).
What are the key properties of N-hydroxy-2-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-(hydroxymethyl)phenoxy]acetamide?
N-hydroxy-2-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-(hydroxymethyl)phenoxy]acetamide has a molecular weight of 473.61 g/mol, XLogP of 4.26, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-(hydroxymethyl)phenoxy]acetamide is sourced from PubChem (CID 71616932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).