[2-(4-acetamidophenyl)-2-oxoethyl] 4-butoxybenzoate

C21H23NO5 — CID 8863260

IUPAC[2-(4-acetamidophenyl)-2-oxoethyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCC(=O)c2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C21H23NO5/c1-3-4-13-26-19-11-7-17(8-12-19)21(25)27-14-20(24)16-5-9-18(10-6-16)22-15(2)23/h5-12H,3-4,13-14H2,1-2H3,(H,22,23)
InChIKeyAMDXYFJGJKPNSD-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.86
Rot. Bonds9

About [2-(4-acetamidophenyl)-2-oxoethyl] 4-butoxybenzoate

[2-(4-acetamidophenyl)-2-oxoethyl] 4-butoxybenzoate (PubChem CID 8863260) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is [2-(4-acetamidophenyl)-2-oxoethyl] 4-butoxybenzoate.

Molecular Properties

Compound Name[2-(4-acetamidophenyl)-2-oxoethyl] 4-butoxybenzoate
PubChem CID8863260
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name[2-(4-acetamidophenyl)-2-oxoethyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCC(=O)c2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C21H23NO5/c1-3-4-13-26-19-11-7-17(8-12-19)21(25)27-14-20(24)16-5-9-18(10-6-16)22-15(2)23/h5-12H,3-4,13-14H2,1-2H3,(H,22,23)
InChIKeyAMDXYFJGJKPNSD-UHFFFAOYSA-N
XLogP3.86
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-acetamidophenyl)-2-oxoethyl] 4-propoxybenzoate
CID 7211682
[2-(4-hexoxyphenyl)-2-oxoethyl] 4-octoxybenzoate
CID 5126571
[2-(4-acetamidophenyl)-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 7194212
[2-(4-acetamidophenyl)-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate
CID 55320213
[2-(4-acetamidophenyl)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
CID 18231230
[2-(4-nonoxyphenyl)-2-oxoethyl] 4-heptylbenzoate
CID 3104651
N-[4-[2-(4-ethoxyphenoxy)acetyl]phenyl]acetamide
CID 2560779
2-(4-methoxyphenoxy)ethyl 4-acetamidobenzoate
CID 7654087
pentyl 4-[(4-hexoxybenzoyl)amino]benzoate
CID 19170775
[2-(4-ethoxyanilino)-2-oxoethyl] 4-propoxybenzoate
CID 7211928
butyl 4-[4-(4-acetylphenoxy)butanoylamino]benzoate
CID 7926976
N-[4-(4-pentoxybutoxy)phenyl]acetamide
CID 142679131

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetamidophenyl)-2-oxoethyl] 4-butoxybenzoate?
The IUPAC name of [2-(4-acetamidophenyl)-2-oxoethyl] 4-butoxybenzoate (CID 8863260) is [2-(4-acetamidophenyl)-2-oxoethyl] 4-butoxybenzoate.
What is the SMILES notation for [2-(4-acetamidophenyl)-2-oxoethyl] 4-butoxybenzoate?
The canonical SMILES for [2-(4-acetamidophenyl)-2-oxoethyl] 4-butoxybenzoate is CCCCOc1ccc(C(=O)OCC(=O)c2ccc(NC(C)=O)cc2)cc1.
What is the InChIKey of [2-(4-acetamidophenyl)-2-oxoethyl] 4-butoxybenzoate?
The InChIKey is AMDXYFJGJKPNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5/c1-3-4-13-26-19-11-7-17(8-12-19)21(25)27-14-20(24)16-5-9-18(10-6-16)22-15(2)23/h5-12H,3-4,13-14H2,1-2H3,(H,22,23).
What are the key properties of [2-(4-acetamidophenyl)-2-oxoethyl] 4-butoxybenzoate?
[2-(4-acetamidophenyl)-2-oxoethyl] 4-butoxybenzoate has a molecular weight of 369.42 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetamidophenyl)-2-oxoethyl] 4-butoxybenzoate is sourced from PubChem (CID 8863260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).