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

C18H13F2NO6 — CID 18194520

IUPAC[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3,4-difluorobenzoate
SMILESCC(=O)c1cc2c(cc1NC(=O)COC(=O)c1ccc(F)c(F)c1)OCO2
InChIInChI=1S/C18H13F2NO6/c1-9(22)11-5-15-16(27-8-26-15)6-14(11)21-17(23)7-25-18(24)10-2-3-12(19)13(20)4-10/h2-6H,7-8H2,1H3,(H,21,23)
InChIKeySXLLLBBCODBEHG-UHFFFAOYSA-N
MW377.30 g/mol
LogP2.69
Rot. Bonds5

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

[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3,4-difluorobenzoate (PubChem CID 18194520) has the molecular formula C18H13F2NO6 and a molecular weight of 377.30 g/mol. Its IUPAC name is [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3,4-difluorobenzoate.

Molecular Properties

Compound Name[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3,4-difluorobenzoate
PubChem CID18194520
Molecular FormulaC18H13F2NO6
Molecular Weight377.30 g/mol
Exact Mass377.07
IUPAC Name[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3,4-difluorobenzoate
SMILESCC(=O)c1cc2c(cc1NC(=O)COC(=O)c1ccc(F)c(F)c1)OCO2
InChIInChI=1S/C18H13F2NO6/c1-9(22)11-5-15-16(27-8-26-15)6-14(11)21-17(23)7-25-18(24)10-2-3-12(19)13(20)4-10/h2-6H,7-8H2,1H3,(H,21,23)
InChIKeySXLLLBBCODBEHG-UHFFFAOYSA-N
XLogP2.69
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.30
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3,4-difluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7715103
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-phenylbenzoate
CID 40695914
[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-fluorophenyl)acetate
CID 8613319
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate
CID 46815364
[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] 6-chloro-2-methylquinoline-3-carboxylate
CID 37235013
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] (2S)-2-hydroxy-2-phenylacetate
CID 7834337
[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-(butylamino)benzoate
CID 7256866

Frequently Asked Questions

What is the IUPAC name of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3,4-difluorobenzoate?
The IUPAC name of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3,4-difluorobenzoate (CID 18194520) is [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3,4-difluorobenzoate.
What is the SMILES notation for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3,4-difluorobenzoate?
The canonical SMILES for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3,4-difluorobenzoate is CC(=O)c1cc2c(cc1NC(=O)COC(=O)c1ccc(F)c(F)c1)OCO2.
What is the InChIKey of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3,4-difluorobenzoate?
The InChIKey is SXLLLBBCODBEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2NO6/c1-9(22)11-5-15-16(27-8-26-15)6-14(11)21-17(23)7-25-18(24)10-2-3-12(19)13(20)4-10/h2-6H,7-8H2,1H3,(H,21,23).
What are the key properties of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3,4-difluorobenzoate?
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3,4-difluorobenzoate has a molecular weight of 377.30 g/mol, XLogP of 2.69, 5 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] 3,4-difluorobenzoate is sourced from PubChem (CID 18194520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).