[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate

C19H16ClF2NO6 — CID 46670838

IUPAC[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCC1Oc2ccccc2OC1C(=O)OCC(=O)Nc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C19H16ClF2NO6/c1-10-17(28-15-5-3-2-4-14(15)27-10)18(25)26-9-16(24)23-11-6-7-13(12(20)8-11)29-19(21)22/h2-8,10,17,19H,9H2,1H3,(H,23,24)
InChIKeyPXGBAXLCJSRZCO-UHFFFAOYSA-N
MW427.79 g/mol
LogP3.65
Rot. Bonds6

About [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate

[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 46670838) has the molecular formula C19H16ClF2NO6 and a molecular weight of 427.79 g/mol. Its IUPAC name is [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID46670838
Molecular FormulaC19H16ClF2NO6
Molecular Weight427.79 g/mol
Exact Mass427.06
IUPAC Name[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCC1Oc2ccccc2OC1C(=O)OCC(=O)Nc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C19H16ClF2NO6/c1-10-17(28-15-5-3-2-4-14(15)27-10)18(25)26-9-16(24)23-11-6-7-13(12(20)8-11)29-19(21)22/h2-8,10,17,19H,9H2,1H3,(H,23,24)
InChIKeyPXGBAXLCJSRZCO-UHFFFAOYSA-N
XLogP3.65
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.79
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 46670919
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 46671006
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 55357138
[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2H-chromene-3-carboxylate
CID 35386075
[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2-ethylphenoxy)acetate
CID 46789518
N-[3-benzyl-4-(difluoromethoxy)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 18274238
2-chloro-N-[3-chloro-4-(difluoromethoxy)phenyl]acetamide
CID 4885557
[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 46670794
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(2-methylmorpholin-4-yl)acetamide
CID 134055274
[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55701609
2-(4-anilinophenoxy)-N-[3-chloro-4-(difluoromethoxy)phenyl]acetamide
CID 4845291
[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 16528284

Frequently Asked Questions

What is the IUPAC name of [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 46670838) is [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate is CC1Oc2ccccc2OC1C(=O)OCC(=O)Nc1ccc(OC(F)F)c(Cl)c1.
What is the InChIKey of [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is PXGBAXLCJSRZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF2NO6/c1-10-17(28-15-5-3-2-4-14(15)27-10)18(25)26-9-16(24)23-11-6-7-13(12(20)8-11)29-19(21)22/h2-8,10,17,19H,9H2,1H3,(H,23,24).
What are the key properties of [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 427.79 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 46670838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).