[2-(3-acetylanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate

C20H21NO7 — CID 2337068

IUPAC[2-(3-acetylanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2cccc(C(C)=O)c2)c(OC)c1OC
InChIInChI=1S/C20H21NO7/c1-12(22)13-6-5-7-14(10-13)21-17(23)11-28-20(24)15-8-9-16(25-2)19(27-4)18(15)26-3/h5-10H,11H2,1-4H3,(H,21,23)
InChIKeyCVSYYFWUPSFQMK-UHFFFAOYSA-N
MW387.39 g/mol
LogP2.71
Rot. Bonds8

About [2-(3-acetylanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate

[2-(3-acetylanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate (PubChem CID 2337068) has the molecular formula C20H21NO7 and a molecular weight of 387.39 g/mol. Its IUPAC name is [2-(3-acetylanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate.

Molecular Properties

Compound Name[2-(3-acetylanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
PubChem CID2337068
Molecular FormulaC20H21NO7
Molecular Weight387.39 g/mol
Exact Mass387.13
IUPAC Name[2-(3-acetylanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2cccc(C(C)=O)c2)c(OC)c1OC
InChIInChI=1S/C20H21NO7/c1-12(22)13-6-5-7-14(10-13)21-17(23)11-28-20(24)15-8-9-16(25-2)19(27-4)18(15)26-3/h5-10H,11H2,1-4H3,(H,21,23)
InChIKeyCVSYYFWUPSFQMK-UHFFFAOYSA-N
XLogP2.71
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate?
The IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate (CID 2337068) is [2-(3-acetylanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate.
What is the SMILES notation for [2-(3-acetylanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate?
The canonical SMILES for [2-(3-acetylanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate is COc1ccc(C(=O)OCC(=O)Nc2cccc(C(C)=O)c2)c(OC)c1OC.
What is the InChIKey of [2-(3-acetylanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate?
The InChIKey is CVSYYFWUPSFQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO7/c1-12(22)13-6-5-7-14(10-13)21-17(23)11-28-20(24)15-8-9-16(25-2)19(27-4)18(15)26-3/h5-10H,11H2,1-4H3,(H,21,23).
What are the key properties of [2-(3-acetylanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate?
[2-(3-acetylanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate has a molecular weight of 387.39 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetylanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate is sourced from PubChem (CID 2337068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).