propyl 4-[[2-(2,4-ditert-butylphenoxy)acetyl]amino]benzoate

C26H35NO4 — CID 17356495

IUPACpropyl 4-[[2-(2,4-ditert-butylphenoxy)acetyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)COc2ccc(C(C)(C)C)cc2C(C)(C)C)cc1
InChIInChI=1S/C26H35NO4/c1-8-15-30-24(29)18-9-12-20(13-10-18)27-23(28)17-31-22-14-11-19(25(2,3)4)16-21(22)26(5,6)7/h9-14,16H,8,15,17H2,1-7H3,(H,27,28)
InChIKeyNBROFDSJZROYHD-UHFFFAOYSA-N
MW425.57 g/mol
LogP5.87
Rot. Bonds7

About propyl 4-[[2-(2,4-ditert-butylphenoxy)acetyl]amino]benzoate

propyl 4-[[2-(2,4-ditert-butylphenoxy)acetyl]amino]benzoate (PubChem CID 17356495) has the molecular formula C26H35NO4 and a molecular weight of 425.57 g/mol. Its IUPAC name is propyl 4-[[2-(2,4-ditert-butylphenoxy)acetyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[[2-(2,4-ditert-butylphenoxy)acetyl]amino]benzoate
PubChem CID17356495
Molecular FormulaC26H35NO4
Molecular Weight425.57 g/mol
Exact Mass425.26
IUPAC Namepropyl 4-[[2-(2,4-ditert-butylphenoxy)acetyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)COc2ccc(C(C)(C)C)cc2C(C)(C)C)cc1
InChIInChI=1S/C26H35NO4/c1-8-15-30-24(29)18-9-12-20(13-10-18)27-23(28)17-31-22-14-11-19(25(2,3)4)16-21(22)26(5,6)7/h9-14,16H,8,15,17H2,1-7H3,(H,27,28)
InChIKeyNBROFDSJZROYHD-UHFFFAOYSA-N
XLogP5.87
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

butyl 4-[[2-(2-tert-butyl-4-methoxyphenoxy)acetyl]amino]benzoate
CID 35270961
butyl 4-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate
CID 19166259
2-(2,4-ditert-butylphenoxy)-N-(3-propoxyphenyl)acetamide
CID 17096794
butyl 4-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoate
CID 3537065
2-(2,4-ditert-butylphenoxy)-N-(4-phenoxyphenyl)acetamide
CID 17356474
methyl 4-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate
CID 7707998
N-(3-acetylphenyl)-2-(2,4-ditert-butylphenoxy)acetamide
CID 17356505
2-(2,4-ditert-butylphenoxy)-N-[4-(4-methylpiperidine-1-carbonyl)phenyl]acetamide
CID 17179725
propyl 4-[4-(4-tert-butylphenoxy)butanoylamino]benzoate
CID 19173583
propyl 4-[[2-(2,5-dichlorophenoxy)acetyl]amino]benzoate
CID 7185050
N-[4-(butan-2-ylsulfamoyl)phenyl]-2-(2,4-ditert-butylphenoxy)acetamide
CID 17160244
2-(2,4-ditert-butylphenoxy)-N-(3-ethoxyphenyl)acetamide
CID 17098209

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[2-(2,4-ditert-butylphenoxy)acetyl]amino]benzoate?
The IUPAC name of propyl 4-[[2-(2,4-ditert-butylphenoxy)acetyl]amino]benzoate (CID 17356495) is propyl 4-[[2-(2,4-ditert-butylphenoxy)acetyl]amino]benzoate.
What is the SMILES notation for propyl 4-[[2-(2,4-ditert-butylphenoxy)acetyl]amino]benzoate?
The canonical SMILES for propyl 4-[[2-(2,4-ditert-butylphenoxy)acetyl]amino]benzoate is CCCOC(=O)c1ccc(NC(=O)COc2ccc(C(C)(C)C)cc2C(C)(C)C)cc1.
What is the InChIKey of propyl 4-[[2-(2,4-ditert-butylphenoxy)acetyl]amino]benzoate?
The InChIKey is NBROFDSJZROYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO4/c1-8-15-30-24(29)18-9-12-20(13-10-18)27-23(28)17-31-22-14-11-19(25(2,3)4)16-21(22)26(5,6)7/h9-14,16H,8,15,17H2,1-7H3,(H,27,28).
What are the key properties of propyl 4-[[2-(2,4-ditert-butylphenoxy)acetyl]amino]benzoate?
propyl 4-[[2-(2,4-ditert-butylphenoxy)acetyl]amino]benzoate has a molecular weight of 425.57 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[2-(2,4-ditert-butylphenoxy)acetyl]amino]benzoate is sourced from PubChem (CID 17356495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).