[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

C21H21NO6 — CID 7627988

IUPAC[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESCC(=O)NCCCc1ccc(C(=O)COC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H21NO6/c1-14(23)22-10-2-3-15-4-6-16(7-5-15)18(24)12-26-21(25)17-8-9-19-20(11-17)28-13-27-19/h4-9,11H,2-3,10,12-13H2,1H3,(H,22,23)
InChIKeyTVGVTZAHOIHLBT-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.52
Rot. Bonds8

About [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 7627988) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
PubChem CID7627988
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESCC(=O)NCCCc1ccc(C(=O)COC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H21NO6/c1-14(23)22-10-2-3-15-4-6-16(7-5-15)18(24)12-26-21(25)17-8-9-19-20(11-17)28-13-27-19/h4-9,11H,2-3,10,12-13H2,1H3,(H,22,23)
InChIKeyTVGVTZAHOIHLBT-UHFFFAOYSA-N
XLogP2.52
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.52
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-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 30996024
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-hydroxybenzoate
CID 7626635
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-fluorobenzoate
CID 7874655
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2556909
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 32755600
[2-(4-butylphenyl)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883708
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 32796960
2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-(3-phenylpropyl)acetamide
CID 60605299
[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8782310
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 32745372
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2357345
[2-(3-methylbutylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2556623

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (CID 7627988) is [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is CC(=O)NCCCc1ccc(C(=O)COC(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is TVGVTZAHOIHLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6/c1-14(23)22-10-2-3-15-4-6-16(7-5-15)18(24)12-26-21(25)17-8-9-19-20(11-17)28-13-27-19/h4-9,11H,2-3,10,12-13H2,1H3,(H,22,23).
What are the key properties of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 383.40 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 7627988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).