[2-(2-acetylanilino)-2-oxoethyl] 4-tert-butylbenzoate

C21H23NO4 — CID 2631779

IUPAC[2-(2-acetylanilino)-2-oxoethyl] 4-tert-butylbenzoate
SMILESCC(=O)c1ccccc1NC(=O)COC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H23NO4/c1-14(23)17-7-5-6-8-18(17)22-19(24)13-26-20(25)15-9-11-16(12-10-15)21(2,3)4/h5-12H,13H2,1-4H3,(H,22,24)
InChIKeyFJWWUUBTFSZOGK-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.98
Rot. Bonds5

About [2-(2-acetylanilino)-2-oxoethyl] 4-tert-butylbenzoate

[2-(2-acetylanilino)-2-oxoethyl] 4-tert-butylbenzoate (PubChem CID 2631779) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is [2-(2-acetylanilino)-2-oxoethyl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[2-(2-acetylanilino)-2-oxoethyl] 4-tert-butylbenzoate
PubChem CID2631779
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name[2-(2-acetylanilino)-2-oxoethyl] 4-tert-butylbenzoate
SMILESCC(=O)c1ccccc1NC(=O)COC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H23NO4/c1-14(23)17-7-5-6-8-18(17)22-19(24)13-26-20(25)15-9-11-16(12-10-15)21(2,3)4/h5-12H,13H2,1-4H3,(H,22,24)
InChIKeyFJWWUUBTFSZOGK-UHFFFAOYSA-N
XLogP3.98
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-acetylanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 2406749
[2-(2-acetylanilino)-2-oxoethyl] 4-(4-tert-butylphenyl)-4-oxobutanoate
CID 2420330
[2-(2-acetylanilino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 8882338
[2-(2-acetylanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 2408217
[2-(2-acetylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670960
[2-(2-acetylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2418106
[2-(2-acetylanilino)-2-oxoethyl] 3-hydroxy-4-methylbenzoate
CID 17419624
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-tert-butylbenzoate
CID 2365150
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-tert-butylbenzoate
CID 2365149
[2-(2-acetylanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2557443
[2-(2-acetylanilino)-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 2605484
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-tert-butylbenzoate
CID 2489555

Frequently Asked Questions

What is the IUPAC name of [2-(2-acetylanilino)-2-oxoethyl] 4-tert-butylbenzoate?
The IUPAC name of [2-(2-acetylanilino)-2-oxoethyl] 4-tert-butylbenzoate (CID 2631779) is [2-(2-acetylanilino)-2-oxoethyl] 4-tert-butylbenzoate.
What is the SMILES notation for [2-(2-acetylanilino)-2-oxoethyl] 4-tert-butylbenzoate?
The canonical SMILES for [2-(2-acetylanilino)-2-oxoethyl] 4-tert-butylbenzoate is CC(=O)c1ccccc1NC(=O)COC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [2-(2-acetylanilino)-2-oxoethyl] 4-tert-butylbenzoate?
The InChIKey is FJWWUUBTFSZOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-14(23)17-7-5-6-8-18(17)22-19(24)13-26-20(25)15-9-11-16(12-10-15)21(2,3)4/h5-12H,13H2,1-4H3,(H,22,24).
What are the key properties of [2-(2-acetylanilino)-2-oxoethyl] 4-tert-butylbenzoate?
[2-(2-acetylanilino)-2-oxoethyl] 4-tert-butylbenzoate has a molecular weight of 353.42 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-acetylanilino)-2-oxoethyl] 4-tert-butylbenzoate is sourced from PubChem (CID 2631779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).