[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2,4,5-trimethoxybenzoate

C21H23NO7 — CID 7394924

IUPAC[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2,4,5-trimethoxybenzoate
SMILESCCC(=O)Nc1ccc(C(=O)COC(=O)c2cc(OC)c(OC)cc2OC)cc1
InChIInChI=1S/C21H23NO7/c1-5-20(24)22-14-8-6-13(7-9-14)16(23)12-29-21(25)15-10-18(27-3)19(28-4)11-17(15)26-2/h6-11H,5,12H2,1-4H3,(H,22,24)
InChIKeyLEHGBBBHWFUEJS-UHFFFAOYSA-N
MW401.42 g/mol
LogP3.10
Rot. Bonds9

About [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2,4,5-trimethoxybenzoate

[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2,4,5-trimethoxybenzoate (PubChem CID 7394924) has the molecular formula C21H23NO7 and a molecular weight of 401.42 g/mol. Its IUPAC name is [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2,4,5-trimethoxybenzoate
PubChem CID7394924
Molecular FormulaC21H23NO7
Molecular Weight401.42 g/mol
Exact Mass401.15
IUPAC Name[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2,4,5-trimethoxybenzoate
SMILESCCC(=O)Nc1ccc(C(=O)COC(=O)c2cc(OC)c(OC)cc2OC)cc1
InChIInChI=1S/C21H23NO7/c1-5-20(24)22-14-8-6-13(7-9-14)16(23)12-29-21(25)15-10-18(27-3)19(28-4)11-17(15)26-2/h6-11H,5,12H2,1-4H3,(H,22,24)
InChIKeyLEHGBBBHWFUEJS-UHFFFAOYSA-N
XLogP3.10
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
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

[2-(4-acetamidoanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2566522
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7488074
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2,4,5-trimethoxybenzoate
CID 8753743
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 35863446
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-methylbenzoate
CID 7971864
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 7433080
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-methoxybenzoate
CID 7560736
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2-phenylbenzoate
CID 7229145
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2,4,5-trimethoxybenzoate
CID 55316135
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2-(2-amino-2-oxoethoxy)benzoate
CID 38909124
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7645790
[2-(3,4-dichlorophenyl)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2336407

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2,4,5-trimethoxybenzoate?
The IUPAC name of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2,4,5-trimethoxybenzoate (CID 7394924) is [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2,4,5-trimethoxybenzoate?
The canonical SMILES for [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2,4,5-trimethoxybenzoate is CCC(=O)Nc1ccc(C(=O)COC(=O)c2cc(OC)c(OC)cc2OC)cc1.
What is the InChIKey of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2,4,5-trimethoxybenzoate?
The InChIKey is LEHGBBBHWFUEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO7/c1-5-20(24)22-14-8-6-13(7-9-14)16(23)12-29-21(25)15-10-18(27-3)19(28-4)11-17(15)26-2/h6-11H,5,12H2,1-4H3,(H,22,24).
What are the key properties of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2,4,5-trimethoxybenzoate?
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2,4,5-trimethoxybenzoate has a molecular weight of 401.42 g/mol, XLogP of 3.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2,4,5-trimethoxybenzoate is sourced from PubChem (CID 7394924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).