7-[4-[3-[4-(3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-N-hydroxyheptanamide

C32H49NO4 — CID 134426097

IUPAC7-[4-[3-[4-(3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-N-hydroxyheptanamide
SMILESCCC(CC)(c1ccc(OCCCCCCC(=O)NO)c(C)c1)c1ccc(OCCC(C)(C)C)c(C)c1
InChIInChI=1S/C32H49NO4/c1-8-32(9-2,27-16-18-29(25(4)23-27)37-21-19-31(5,6)7)26-15-17-28(24(3)22-26)36-20-13-11-10-12-14-30(34)33-35/h15-18,22-23,35H,8-14,19-21H2,1-7H3,(H,33,34)
InChIKeyPIYJYYJOSDAUOF-UHFFFAOYSA-N
MW511.75 g/mol
LogP8.06
Rot. Bonds15

About 7-[4-[3-[4-(3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-N-hydroxyheptanamide

7-[4-[3-[4-(3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-N-hydroxyheptanamide (PubChem CID 134426097) has the molecular formula C32H49NO4 and a molecular weight of 511.75 g/mol. Its IUPAC name is 7-[4-[3-[4-(3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-N-hydroxyheptanamide.

Molecular Properties

Compound Name7-[4-[3-[4-(3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-N-hydroxyheptanamide
PubChem CID134426097
Molecular FormulaC32H49NO4
Molecular Weight511.75 g/mol
Exact Mass511.37
IUPAC Name7-[4-[3-[4-(3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-N-hydroxyheptanamide
SMILESCCC(CC)(c1ccc(OCCCCCCC(=O)NO)c(C)c1)c1ccc(OCCC(C)(C)C)c(C)c1
InChIInChI=1S/C32H49NO4/c1-8-32(9-2,27-16-18-29(25(4)23-27)37-21-19-31(5,6)7)26-15-17-28(24(3)22-26)36-20-13-11-10-12-14-30(34)33-35/h15-18,22-23,35H,8-14,19-21H2,1-7H3,(H,33,34)
InChIKeyPIYJYYJOSDAUOF-UHFFFAOYSA-N
XLogP8.06
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.75
LogP ≤ 58.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-7-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]heptanamide
CID 71616935
N-hydroxy-4-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]butanamide
CID 71616709
7-(4-chloro-2-methylphenoxy)-N-hydroxyheptanamide
CID 39387148
N-hydroxy-8-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]phenyl]-8-oxooctanamide
CID 157444540
N-hydroxy-8-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-8-oxooctanamide
CID 157095786
N-hydroxy-7-(2,4,5-trimethylphenoxy)heptanamide
CID 39379617
5-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenoxy]pentanoic acid
CID 143366245
ethyl 6-[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoate
CID 58598599
sodium 4-[3-[3-chloro-4-(3,3-dimethylbutoxy)phenyl]pentan-3-yl]benzoate
CID 142923411
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-6-(4-tert-butyl-2-methylphenoxy)hexanamide
CID 5001654
6-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid
CID 57483412
1-[4-[3-[4-(5-aminopentoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-ethylpentan-3-ol
CID 57473516

Frequently Asked Questions

What is the IUPAC name of 7-[4-[3-[4-(3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-N-hydroxyheptanamide?
The IUPAC name of 7-[4-[3-[4-(3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-N-hydroxyheptanamide (CID 134426097) is 7-[4-[3-[4-(3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-N-hydroxyheptanamide.
What is the SMILES notation for 7-[4-[3-[4-(3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-N-hydroxyheptanamide?
The canonical SMILES for 7-[4-[3-[4-(3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-N-hydroxyheptanamide is CCC(CC)(c1ccc(OCCCCCCC(=O)NO)c(C)c1)c1ccc(OCCC(C)(C)C)c(C)c1.
What is the InChIKey of 7-[4-[3-[4-(3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-N-hydroxyheptanamide?
The InChIKey is PIYJYYJOSDAUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49NO4/c1-8-32(9-2,27-16-18-29(25(4)23-27)37-21-19-31(5,6)7)26-15-17-28(24(3)22-26)36-20-13-11-10-12-14-30(34)33-35/h15-18,22-23,35H,8-14,19-21H2,1-7H3,(H,33,34).
What are the key properties of 7-[4-[3-[4-(3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-N-hydroxyheptanamide?
7-[4-[3-[4-(3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-N-hydroxyheptanamide has a molecular weight of 511.75 g/mol, XLogP of 8.06, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[3-[4-(3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-N-hydroxyheptanamide is sourced from PubChem (CID 134426097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).