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

C21H19F2NO7 — CID 18271731

IUPAC[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
SMILESCC(=O)c1ccc(OCCCC(=O)OCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)cc1
InChIInChI=1S/C21H19F2NO7/c1-13(25)14-4-7-16(8-5-14)28-10-2-3-20(27)29-12-19(26)24-15-6-9-17-18(11-15)31-21(22,23)30-17/h4-9,11H,2-3,10,12H2,1H3,(H,24,26)
InChIKeyAVTFCCUIERKQHK-UHFFFAOYSA-N
MW435.38 g/mol
LogP3.55
Rot. Bonds9

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

[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(4-acetylphenoxy)butanoate (PubChem CID 18271731) has the molecular formula C21H19F2NO7 and a molecular weight of 435.38 g/mol. Its IUPAC name is [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(4-acetylphenoxy)butanoate.

Molecular Properties

Compound Name[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
PubChem CID18271731
Molecular FormulaC21H19F2NO7
Molecular Weight435.38 g/mol
Exact Mass435.11
IUPAC Name[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
SMILESCC(=O)c1ccc(OCCCC(=O)OCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)cc1
InChIInChI=1S/C21H19F2NO7/c1-13(25)14-4-7-16(8-5-14)28-10-2-3-20(27)29-12-19(26)24-15-6-9-17-18(11-15)31-21(22,23)30-17/h4-9,11H,2-3,10,12H2,1H3,(H,24,26)
InChIKeyAVTFCCUIERKQHK-UHFFFAOYSA-N
XLogP3.55
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.38
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
CID 5008005
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 3-(4-acetylphenoxy)propanoate
CID 31657028
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-ethoxyphenoxy)acetate
CID 7273738
[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
CID 4842334
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-fluorophenoxy)acetamide
CID 7817876
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-acetamidophenyl)acetate
CID 8610417
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate
CID 31654142
[2-(4-acetylanilino)-2-oxoethyl] 3-(4-ethoxyphenoxy)propanoate
CID 16535326
[2-(4-acetamidophenyl)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
CID 18231230
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
CID 7431944
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] naphthalene-2-carboxylate
CID 7697986
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] benzoate
CID 7868398

Frequently Asked Questions

What is the IUPAC name of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(4-acetylphenoxy)butanoate?
The IUPAC name of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(4-acetylphenoxy)butanoate (CID 18271731) is [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(4-acetylphenoxy)butanoate.
What is the SMILES notation for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(4-acetylphenoxy)butanoate?
The canonical SMILES for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(4-acetylphenoxy)butanoate is CC(=O)c1ccc(OCCCC(=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] 4-(4-acetylphenoxy)butanoate?
The InChIKey is AVTFCCUIERKQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2NO7/c1-13(25)14-4-7-16(8-5-14)28-10-2-3-20(27)29-12-19(26)24-15-6-9-17-18(11-15)31-21(22,23)30-17/h4-9,11H,2-3,10,12H2,1H3,(H,24,26).
What are the key properties of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(4-acetylphenoxy)butanoate?
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(4-acetylphenoxy)butanoate has a molecular weight of 435.38 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(4-acetylphenoxy)butanoate is sourced from PubChem (CID 18271731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).