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

C21H25NO4 — CID 7128264

IUPACethyl 4-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)COc2cc(C(C)C)ccc2C)cc1
InChIInChI=1S/C21H25NO4/c1-5-25-21(24)16-8-10-18(11-9-16)22-20(23)13-26-19-12-17(14(2)3)7-6-15(19)4/h6-12,14H,5,13H2,1-4H3,(H,22,23)
InChIKeyVVDSFOBWVPYHME-UHFFFAOYSA-N
MW355.43 g/mol
LogP4.31
Rot. Bonds7

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

ethyl 4-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]amino]benzoate (PubChem CID 7128264) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is ethyl 4-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]amino]benzoate
PubChem CID7128264
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Nameethyl 4-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)COc2cc(C(C)C)ccc2C)cc1
InChIInChI=1S/C21H25NO4/c1-5-25-21(24)16-8-10-18(11-9-16)22-20(23)13-26-19-12-17(14(2)3)7-6-15(19)4/h6-12,14H,5,13H2,1-4H3,(H,22,23)
InChIKeyVVDSFOBWVPYHME-UHFFFAOYSA-N
XLogP4.31
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

butyl 4-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 7926958
ethyl 4-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 682450
ethyl 4-[[3-oxo-3-(4-propan-2-ylanilino)propanoyl]amino]benzoate
CID 108954393
N-[4-(cyanomethyl)phenyl]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 9260247
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 46860570
2-methoxyethyl 4-[[2-(2,5-dimethylphenoxy)acetyl]amino]benzoate
CID 19167161
2-(2-methyl-5-propan-2-ylphenoxy)-N-propan-2-ylacetamide
CID 78906214
N-[(4-acetamidophenyl)methyl]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 24685838
ethyl 4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]benzoate
CID 3337210
propyl 4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]benzoate
CID 17189488
ethyl 4-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]benzoate
CID 2627574
ethyl 4-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]benzoate
CID 5254135

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]amino]benzoate (CID 7128264) is ethyl 4-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)COc2cc(C(C)C)ccc2C)cc1.
What is the InChIKey of ethyl 4-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]amino]benzoate?
The InChIKey is VVDSFOBWVPYHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-5-25-21(24)16-8-10-18(11-9-16)22-20(23)13-26-19-12-17(14(2)3)7-6-15(19)4/h6-12,14H,5,13H2,1-4H3,(H,22,23).
What are the key properties of ethyl 4-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]amino]benzoate?
ethyl 4-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]amino]benzoate has a molecular weight of 355.43 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]amino]benzoate is sourced from PubChem (CID 7128264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).