[1-(2-acetylanilino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate

C21H23NO7 — CID 46619801

IUPAC[1-(2-acetylanilino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OC(C)C(=O)Nc2ccccc2C(C)=O)cc(OC)c1OC
InChIInChI=1S/C21H23NO7/c1-12(23)15-8-6-7-9-16(15)22-20(24)13(2)29-21(25)14-10-17(26-3)19(28-5)18(11-14)27-4/h6-11,13H,1-5H3,(H,22,24)
InChIKeyYSTLUXLAGXHWKX-UHFFFAOYSA-N
MW401.42 g/mol
LogP3.10
Rot. Bonds8

About [1-(2-acetylanilino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate

[1-(2-acetylanilino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate (PubChem CID 46619801) has the molecular formula C21H23NO7 and a molecular weight of 401.42 g/mol. Its IUPAC name is [1-(2-acetylanilino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[1-(2-acetylanilino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
PubChem CID46619801
Molecular FormulaC21H23NO7
Molecular Weight401.42 g/mol
Exact Mass401.15
IUPAC Name[1-(2-acetylanilino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OC(C)C(=O)Nc2ccccc2C(C)=O)cc(OC)c1OC
InChIInChI=1S/C21H23NO7/c1-12(23)15-8-6-7-9-16(15)22-20(24)13(2)29-21(25)14-10-17(26-3)19(28-5)18(11-14)27-4/h6-11,13H,1-5H3,(H,22,24)
InChIKeyYSTLUXLAGXHWKX-UHFFFAOYSA-N
XLogP3.10
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(2-acetylanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 43014449
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619692
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
CID 7711834
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7362863
[1-(2-acetylanilino)-1-oxopropan-2-yl] 3-hydroxy-4-methylbenzoate
CID 17417404
[1-(2-acetylanilino)-1-oxopropan-2-yl] 2-(2-methoxyphenyl)acetate
CID 46622593
[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 2-(2-methoxyphenyl)acetate
CID 8886418
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3,4,5-trimethoxybenzoate
CID 3451323
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 8013359
[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 41323939
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7362872
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8735820

Frequently Asked Questions

What is the IUPAC name of [1-(2-acetylanilino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [1-(2-acetylanilino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate (CID 46619801) is [1-(2-acetylanilino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [1-(2-acetylanilino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [1-(2-acetylanilino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)OC(C)C(=O)Nc2ccccc2C(C)=O)cc(OC)c1OC.
What is the InChIKey of [1-(2-acetylanilino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate?
The InChIKey is YSTLUXLAGXHWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO7/c1-12(23)15-8-6-7-9-16(15)22-20(24)13(2)29-21(25)14-10-17(26-3)19(28-5)18(11-14)27-4/h6-11,13H,1-5H3,(H,22,24).
What are the key properties of [1-(2-acetylanilino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate?
[1-(2-acetylanilino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate has a molecular weight of 401.42 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-acetylanilino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 46619801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).