N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-bromo-4-fluorophenoxy)acetamide

C17H13BrFNO5 — CID 29242319

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-bromo-4-fluorophenoxy)acetamide
SMILESCC(=O)c1cc2c(cc1NC(=O)COc1ccc(F)cc1Br)OCO2
InChIInChI=1S/C17H13BrFNO5/c1-9(21)11-5-15-16(25-8-24-15)6-13(11)20-17(22)7-23-14-3-2-10(19)4-12(14)18/h2-6H,7-8H2,1H3,(H,20,22)
InChIKeyMVWJDBBMTICEGM-UHFFFAOYSA-N
MW410.20 g/mol
LogP3.54
Rot. Bonds5

About N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-bromo-4-fluorophenoxy)acetamide

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-bromo-4-fluorophenoxy)acetamide (PubChem CID 29242319) has the molecular formula C17H13BrFNO5 and a molecular weight of 410.20 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-bromo-4-fluorophenoxy)acetamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-bromo-4-fluorophenoxy)acetamide
PubChem CID29242319
Molecular FormulaC17H13BrFNO5
Molecular Weight410.20 g/mol
Exact Mass409.00
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-bromo-4-fluorophenoxy)acetamide
SMILESCC(=O)c1cc2c(cc1NC(=O)COc1ccc(F)cc1Br)OCO2
InChIInChI=1S/C17H13BrFNO5/c1-9(21)11-5-15-16(25-8-24-15)6-13(11)20-17(22)7-23-14-3-2-10(19)4-12(14)18/h2-6H,7-8H2,1H3,(H,20,22)
InChIKeyMVWJDBBMTICEGM-UHFFFAOYSA-N
XLogP3.54
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.20
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-bromo-4-fluorophenoxy)acetamide 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

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-tert-butylphenoxy)acetamide
CID 32996399
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-methoxy-4-methylphenoxy)acetamide
CID 18170344
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2,5-dimethylphenoxy)acetamide
CID 18170352
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-benzylphenoxy)acetamide
CID 7924582
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 8613319
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2,4-difluorophenoxy)acetamide
CID 36609990
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2-bromo-4-fluorophenoxy)acetamide
CID 18143447
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-cyano-2-ethoxyphenoxy)acetamide
CID 7993369
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2,5-dimethoxyphenyl)acetamide
CID 146380030
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-tert-butylphenoxy)acetamide
CID 42989727
[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-(2,3-dihydro-1H-inden-5-yloxy)acetamide
CID 4802367

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-bromo-4-fluorophenoxy)acetamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-bromo-4-fluorophenoxy)acetamide (CID 29242319) is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-bromo-4-fluorophenoxy)acetamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-bromo-4-fluorophenoxy)acetamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-bromo-4-fluorophenoxy)acetamide is CC(=O)c1cc2c(cc1NC(=O)COc1ccc(F)cc1Br)OCO2.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-bromo-4-fluorophenoxy)acetamide?
The InChIKey is MVWJDBBMTICEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFNO5/c1-9(21)11-5-15-16(25-8-24-15)6-13(11)20-17(22)7-23-14-3-2-10(19)4-12(14)18/h2-6H,7-8H2,1H3,(H,20,22).
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-bromo-4-fluorophenoxy)acetamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-bromo-4-fluorophenoxy)acetamide has a molecular weight of 410.20 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-bromo-4-fluorophenoxy)acetamide is sourced from PubChem (CID 29242319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).