[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-acetamidophenyl)acetate

C19H16F2N2O6 — CID 8610417

IUPAC[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-acetamidophenyl)acetate
SMILESCC(=O)Nc1ccc(CC(=O)OCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)cc1
InChIInChI=1S/C19H16F2N2O6/c1-11(24)22-13-4-2-12(3-5-13)8-18(26)27-10-17(25)23-14-6-7-15-16(9-14)29-19(20,21)28-15/h2-7,9H,8,10H2,1H3,(H,22,24)(H,23,25)
InChIKeyJJPTZUKXNQTLAQ-UHFFFAOYSA-N
MW406.34 g/mol
LogP2.69
Rot. Bonds6

About [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-acetamidophenyl)acetate

[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-acetamidophenyl)acetate (PubChem CID 8610417) has the molecular formula C19H16F2N2O6 and a molecular weight of 406.34 g/mol. Its IUPAC name is [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-acetamidophenyl)acetate.

Molecular Properties

Compound Name[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-acetamidophenyl)acetate
PubChem CID8610417
Molecular FormulaC19H16F2N2O6
Molecular Weight406.34 g/mol
Exact Mass406.10
IUPAC Name[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-acetamidophenyl)acetate
SMILESCC(=O)Nc1ccc(CC(=O)OCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)cc1
InChIInChI=1S/C19H16F2N2O6/c1-11(24)22-13-4-2-12(3-5-13)8-18(26)27-10-17(25)23-14-6-7-15-16(9-14)29-19(20,21)28-15/h2-7,9H,8,10H2,1H3,(H,22,24)(H,23,25)
InChIKeyJJPTZUKXNQTLAQ-UHFFFAOYSA-N
XLogP2.69
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.34
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-acetamidophenyl)acetate with MolForge

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Related Compounds

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-acetamidophenyl)acetate
CID 8608733
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-ethoxyphenoxy)acetate
CID 7273738
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(4-acetamidophenyl)acetate
CID 8608774
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] but-2-enoate
CID 3886925
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-(4-acetamidophenyl)acetate
CID 8608400
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] benzoate
CID 7868398
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
CID 18271731
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-quinolin-8-ylacetate
CID 46688017
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] cyclohexanecarboxylate
CID 2577705
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (2S)-2-phenoxypropanoate
CID 7833514
2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 24690664
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
CID 5008005

Frequently Asked Questions

What is the IUPAC name of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-acetamidophenyl)acetate?
The IUPAC name of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-acetamidophenyl)acetate (CID 8610417) is [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-acetamidophenyl)acetate.
What is the SMILES notation for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-acetamidophenyl)acetate?
The canonical SMILES for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-acetamidophenyl)acetate is CC(=O)Nc1ccc(CC(=O)OCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)cc1.
What is the InChIKey of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-acetamidophenyl)acetate?
The InChIKey is JJPTZUKXNQTLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N2O6/c1-11(24)22-13-4-2-12(3-5-13)8-18(26)27-10-17(25)23-14-6-7-15-16(9-14)29-19(20,21)28-15/h2-7,9H,8,10H2,1H3,(H,22,24)(H,23,25).
What are the key properties of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-acetamidophenyl)acetate?
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-acetamidophenyl)acetate has a molecular weight of 406.34 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-acetamidophenyl)acetate is sourced from PubChem (CID 8610417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).