2-(3-chloro-4-fluorophenoxy)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C19H16ClFN2O4 — CID 7432989

IUPAC2-(3-chloro-4-fluorophenoxy)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESN#CCCN(C(=O)COc1ccc(F)c(Cl)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H16ClFN2O4/c20-15-11-14(3-4-16(15)21)27-12-19(24)23(7-1-6-22)13-2-5-17-18(10-13)26-9-8-25-17/h2-5,10-11H,1,7-9,12H2
InChIKeyLLHQWNXCRJPLOU-UHFFFAOYSA-N
MW390.80 g/mol
LogP3.58
Rot. Bonds6

About 2-(3-chloro-4-fluorophenoxy)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

2-(3-chloro-4-fluorophenoxy)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 7432989) has the molecular formula C19H16ClFN2O4 and a molecular weight of 390.80 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenoxy)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenoxy)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
PubChem CID7432989
Molecular FormulaC19H16ClFN2O4
Molecular Weight390.80 g/mol
Exact Mass390.08
IUPAC Name2-(3-chloro-4-fluorophenoxy)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESN#CCCN(C(=O)COc1ccc(F)c(Cl)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H16ClFN2O4/c20-15-11-14(3-4-16(15)21)27-12-19(24)23(7-1-6-22)13-2-5-17-18(10-13)26-9-8-25-17/h2-5,10-11H,1,7-9,12H2
InChIKeyLLHQWNXCRJPLOU-UHFFFAOYSA-N
XLogP3.58
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.80
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(3-chloro-4-fluorophenoxy)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide with MolForge

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Related Compounds

[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791776
[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 4-chlorobenzoate
CID 2676008
[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 7759410
[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991870
[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2676150
[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 4-formylbenzoate
CID 7966638
[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2676030
[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 4-nitrobenzoate
CID 2676029
N-(3-chlorophenyl)-N-(2-cyanoethyl)-2-(4-cyanophenoxy)acetamide
CID 2469813
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 16558938
N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 7785186
N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
CID 7468688

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenoxy)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The IUPAC name of 2-(3-chloro-4-fluorophenoxy)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 7432989) is 2-(3-chloro-4-fluorophenoxy)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.
What is the SMILES notation for 2-(3-chloro-4-fluorophenoxy)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The canonical SMILES for 2-(3-chloro-4-fluorophenoxy)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is N#CCCN(C(=O)COc1ccc(F)c(Cl)c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(3-chloro-4-fluorophenoxy)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The InChIKey is LLHQWNXCRJPLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN2O4/c20-15-11-14(3-4-16(15)21)27-12-19(24)23(7-1-6-22)13-2-5-17-18(10-13)26-9-8-25-17/h2-5,10-11H,1,7-9,12H2.
What are the key properties of 2-(3-chloro-4-fluorophenoxy)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
2-(3-chloro-4-fluorophenoxy)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 390.80 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenoxy)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 7432989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).