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

C21H23NO7 — CID 42900821

IUPAC[1-(3-acetylanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(C(=O)OC(C)C(=O)Nc2cccc(C(C)=O)c2)c(OC)c1OC
InChIInChI=1S/C21H23NO7/c1-12(23)14-7-6-8-15(11-14)22-20(24)13(2)29-21(25)16-9-10-17(26-3)19(28-5)18(16)27-4/h6-11,13H,1-5H3,(H,22,24)
InChIKeyIDKMDFTZIDUISY-UHFFFAOYSA-N
MW401.42 g/mol
LogP3.10
Rot. Bonds8

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

[1-(3-acetylanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate (PubChem CID 42900821) has the molecular formula C21H23NO7 and a molecular weight of 401.42 g/mol. Its IUPAC name is [1-(3-acetylanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate.

Molecular Properties

Compound Name[1-(3-acetylanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
PubChem CID42900821
Molecular FormulaC21H23NO7
Molecular Weight401.42 g/mol
Exact Mass401.15
IUPAC Name[1-(3-acetylanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(C(=O)OC(C)C(=O)Nc2cccc(C(C)=O)c2)c(OC)c1OC
InChIInChI=1S/C21H23NO7/c1-12(23)14-7-6-8-15(11-14)22-20(24)13(2)29-21(25)16-9-10-17(26-3)19(28-5)18(16)27-4/h6-11,13H,1-5H3,(H,22,24)
InChIKeyIDKMDFTZIDUISY-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

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 8611125
[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-bromo-3,5-dimethoxybenzoate
CID 55424346
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 9003015
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 2500969
[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 9003079
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 9003082
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 8606094
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 7706284
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 2524179
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 2623845
[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate
CID 55325734
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 7953511

Frequently Asked Questions

What is the IUPAC name of [1-(3-acetylanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate?
The IUPAC name of [1-(3-acetylanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate (CID 42900821) is [1-(3-acetylanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate.
What is the SMILES notation for [1-(3-acetylanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate?
The canonical SMILES for [1-(3-acetylanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate is COc1ccc(C(=O)OC(C)C(=O)Nc2cccc(C(C)=O)c2)c(OC)c1OC.
What is the InChIKey of [1-(3-acetylanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate?
The InChIKey is IDKMDFTZIDUISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO7/c1-12(23)14-7-6-8-15(11-14)22-20(24)13(2)29-21(25)16-9-10-17(26-3)19(28-5)18(16)27-4/h6-11,13H,1-5H3,(H,22,24).
What are the key properties of [1-(3-acetylanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate?
[1-(3-acetylanilino)-1-oxopropan-2-yl] 2,3,4-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-(3-acetylanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate is sourced from PubChem (CID 42900821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).