[2-(3-acetylanilino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate

C23H27NO6 — CID 7904218

IUPAC[2-(3-acetylanilino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCC(=O)Nc2cccc(C(C)=O)c2)cc1OCC
InChIInChI=1S/C23H27NO6/c1-4-6-12-29-20-11-10-18(14-21(20)28-5-2)23(27)30-15-22(26)24-19-9-7-8-17(13-19)16(3)25/h7-11,13-14H,4-6,12,15H2,1-3H3,(H,24,26)
InChIKeyTVGVEZNRIQJXSB-UHFFFAOYSA-N
MW413.47 g/mol
LogP4.26
Rot. Bonds11

About [2-(3-acetylanilino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate

[2-(3-acetylanilino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate (PubChem CID 7904218) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is [2-(3-acetylanilino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate.

Molecular Properties

Compound Name[2-(3-acetylanilino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
PubChem CID7904218
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Name[2-(3-acetylanilino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCC(=O)Nc2cccc(C(C)=O)c2)cc1OCC
InChIInChI=1S/C23H27NO6/c1-4-6-12-29-20-11-10-18(14-21(20)28-5-2)23(27)30-15-22(26)24-19-9-7-8-17(13-19)16(3)25/h7-11,13-14H,4-6,12,15H2,1-3H3,(H,24,26)
InChIKeyTVGVEZNRIQJXSB-UHFFFAOYSA-N
XLogP4.26
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-acetylanilino)-2-oxoethyl] 3,4-diethoxybenzoate
CID 2561869
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 8885391
[2-(3-acetamidoanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7416051
[2-(3-acetylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582150
[2-(3-acetylanilino)-2-oxoethyl] 2-ethoxybenzoate
CID 8607199
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 7904220
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 16556641
[2-(3,5-difluoroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 42371527
(E)-N-(3-acetylphenyl)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enamide
CID 2071597
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-butoxy-3-ethoxybenzoate
CID 29242975
butyl 3-[[2-(2-methoxyphenoxy)acetyl]amino]benzoate
CID 19165843
[2-(2,6-difluoroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 7556805

Frequently Asked Questions

What is the IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate?
The IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate (CID 7904218) is [2-(3-acetylanilino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate.
What is the SMILES notation for [2-(3-acetylanilino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate?
The canonical SMILES for [2-(3-acetylanilino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate is CCCCOc1ccc(C(=O)OCC(=O)Nc2cccc(C(C)=O)c2)cc1OCC.
What is the InChIKey of [2-(3-acetylanilino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate?
The InChIKey is TVGVEZNRIQJXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO6/c1-4-6-12-29-20-11-10-18(14-21(20)28-5-2)23(27)30-15-22(26)24-19-9-7-8-17(13-19)16(3)25/h7-11,13-14H,4-6,12,15H2,1-3H3,(H,24,26).
What are the key properties of [2-(3-acetylanilino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate?
[2-(3-acetylanilino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate has a molecular weight of 413.47 g/mol, XLogP of 4.26, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetylanilino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate is sourced from PubChem (CID 7904218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).