[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate

C19H17Cl2NO5 — CID 46670784

IUPAC[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCC(OC(=O)C1Oc2ccccc2OC1C)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C19H17Cl2NO5/c1-10-17(27-16-6-4-3-5-15(16)25-10)19(24)26-11(2)18(23)22-14-9-12(20)7-8-13(14)21/h3-11,17H,1-2H3,(H,22,23)
InChIKeyHRZKMORXYPALFJ-UHFFFAOYSA-N
MW410.25 g/mol
LogP4.09
Rot. Bonds4

About [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate

[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 46670784) has the molecular formula C19H17Cl2NO5 and a molecular weight of 410.25 g/mol. Its IUPAC name is [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID46670784
Molecular FormulaC19H17Cl2NO5
Molecular Weight410.25 g/mol
Exact Mass409.05
IUPAC Name[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCC(OC(=O)C1Oc2ccccc2OC1C)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C19H17Cl2NO5/c1-10-17(27-16-6-4-3-5-15(16)25-10)19(24)26-11(2)18(23)22-14-9-12(20)7-8-13(14)21/h3-11,17H,1-2H3,(H,22,23)
InChIKeyHRZKMORXYPALFJ-UHFFFAOYSA-N
XLogP4.09
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.25
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate with MolForge

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Related Compounds

[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2382637
(2R)-N-(2,5-dichlorophenyl)-2-phenoxypropanamide
CID 7723452
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)benzoate
CID 8534023
methyl 4-chloro-2-[[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate
CID 7393044
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 42979106
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 7848170
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9371608
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate
CID 40651403
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3,3-dimethylbutanoate
CID 7950785
N-(2,5-dichlorophenyl)-2-(2-methylphenoxy)propanamide
CID 3331016
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate
CID 46794035
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate
CID 46638797

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 46670784) is [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate is CC(OC(=O)C1Oc2ccccc2OC1C)C(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is HRZKMORXYPALFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2NO5/c1-10-17(27-16-6-4-3-5-15(16)25-10)19(24)26-11(2)18(23)22-14-9-12(20)7-8-13(14)21/h3-11,17H,1-2H3,(H,22,23).
What are the key properties of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 410.25 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 46670784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).