[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate

C19H16FNO6 — CID 8613319

IUPAC[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
SMILESCC(=O)c1cc2c(cc1NC(=O)COC(=O)Cc1ccc(F)cc1)OCO2
InChIInChI=1S/C19H16FNO6/c1-11(22)14-7-16-17(27-10-26-16)8-15(14)21-18(23)9-25-19(24)6-12-2-4-13(20)5-3-12/h2-5,7-8H,6,9-10H2,1H3,(H,21,23)
InChIKeyLNMCIDHFYBOXMR-UHFFFAOYSA-N
MW373.34 g/mol
LogP2.48
Rot. Bonds6

About [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate

[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate (PubChem CID 8613319) has the molecular formula C19H16FNO6 and a molecular weight of 373.34 g/mol. Its IUPAC name is [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate.

Molecular Properties

Compound Name[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
PubChem CID8613319
Molecular FormulaC19H16FNO6
Molecular Weight373.34 g/mol
Exact Mass373.10
IUPAC Name[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
SMILESCC(=O)c1cc2c(cc1NC(=O)COC(=O)Cc1ccc(F)cc1)OCO2
InChIInChI=1S/C19H16FNO6/c1-11(22)14-7-16-17(27-10-26-16)8-15(14)21-18(23)9-25-19(24)6-12-2-4-13(20)5-3-12/h2-5,7-8H,6,9-10H2,1H3,(H,21,23)
InChIKeyLNMCIDHFYBOXMR-UHFFFAOYSA-N
XLogP2.48
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.34
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8655879
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate
CID 8536503
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3,4-difluorobenzoate
CID 18194520
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-bromo-4-fluorophenoxy)acetamide
CID 29242319
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)acetamide
CID 18076767
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8549923
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7506095
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 32960371
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8551090
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7834337
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7715103
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-tert-butylphenoxy)acetamide
CID 32996399

Frequently Asked Questions

What is the IUPAC name of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate?
The IUPAC name of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate (CID 8613319) is [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate.
What is the SMILES notation for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate?
The canonical SMILES for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate is CC(=O)c1cc2c(cc1NC(=O)COC(=O)Cc1ccc(F)cc1)OCO2.
What is the InChIKey of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate?
The InChIKey is LNMCIDHFYBOXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FNO6/c1-11(22)14-7-16-17(27-10-26-16)8-15(14)21-18(23)9-25-19(24)6-12-2-4-13(20)5-3-12/h2-5,7-8H,6,9-10H2,1H3,(H,21,23).
What are the key properties of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate?
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate has a molecular weight of 373.34 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate is sourced from PubChem (CID 8613319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).