butyl 4-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]amino]benzoate

C23H29NO4 — CID 7926958

IUPACbutyl 4-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)COc2cc(C(C)C)ccc2C)cc1
InChIInChI=1S/C23H29NO4/c1-5-6-13-27-23(26)18-9-11-20(12-10-18)24-22(25)15-28-21-14-19(16(2)3)8-7-17(21)4/h7-12,14,16H,5-6,13,15H2,1-4H3,(H,24,25)
InChIKeyYFRUQFXHUYIQLE-UHFFFAOYSA-N
MW383.49 g/mol
LogP5.09
Rot. Bonds9

About butyl 4-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]amino]benzoate

butyl 4-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]amino]benzoate (PubChem CID 7926958) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is butyl 4-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]amino]benzoate
PubChem CID7926958
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Namebutyl 4-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)COc2cc(C(C)C)ccc2C)cc1
InChIInChI=1S/C23H29NO4/c1-5-6-13-27-23(26)18-9-11-20(12-10-18)24-22(25)15-28-21-14-19(16(2)3)8-7-17(21)4/h7-12,14,16H,5-6,13,15H2,1-4H3,(H,24,25)
InChIKeyYFRUQFXHUYIQLE-UHFFFAOYSA-N
XLogP5.09
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.49
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 4-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 7128264
hexyl 4-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 19172754
ethyl 4-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 682450
butyl 4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]benzoate
CID 19175460
butyl 4-[[2-(2-ethylphenoxy)acetyl]amino]benzoate
CID 19175455
2-methoxyethyl 4-[[2-(2,5-dimethylphenoxy)acetyl]amino]benzoate
CID 19167161
propyl 4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]benzoate
CID 17189488
N-[4-(cyanomethyl)phenyl]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 9260247
butyl 4-[(2-methoxyacetyl)amino]benzoate
CID 19178350
butyl 4-[[2-(2-tert-butyl-4-methoxyphenoxy)acetyl]amino]benzoate
CID 35270961
pentyl 4-[[2-(3,5-dimethylphenoxy)acetyl]amino]benzoate
CID 19169104
hexyl 4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoate
CID 19170367

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]amino]benzoate (CID 7926958) is butyl 4-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)COc2cc(C(C)C)ccc2C)cc1.
What is the InChIKey of butyl 4-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]amino]benzoate?
The InChIKey is YFRUQFXHUYIQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4/c1-5-6-13-27-23(26)18-9-11-20(12-10-18)24-22(25)15-28-21-14-19(16(2)3)8-7-17(21)4/h7-12,14,16H,5-6,13,15H2,1-4H3,(H,24,25).
What are the key properties of butyl 4-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]amino]benzoate?
butyl 4-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]amino]benzoate has a molecular weight of 383.49 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]amino]benzoate is sourced from PubChem (CID 7926958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).