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

C18H15F2NO6 — CID 4153038

IUPAC[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESO=C(COC(=O)C1COc2ccccc2O1)Nc1ccccc1OC(F)F
InChIInChI=1S/C18H15F2NO6/c19-18(20)27-12-6-2-1-5-11(12)21-16(22)10-25-17(23)15-9-24-13-7-3-4-8-14(13)26-15/h1-8,15,18H,9-10H2,(H,21,22)
InChIKeyZJHXIQLRYBCYIK-UHFFFAOYSA-N
MW379.32 g/mol
LogP2.61
Rot. Bonds6

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

[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 4153038) has the molecular formula C18H15F2NO6 and a molecular weight of 379.32 g/mol. Its IUPAC name is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID4153038
Molecular FormulaC18H15F2NO6
Molecular Weight379.32 g/mol
Exact Mass379.09
IUPAC Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESO=C(COC(=O)C1COc2ccccc2O1)Nc1ccccc1OC(F)F
InChIInChI=1S/C18H15F2NO6/c19-18(20)27-12-6-2-1-5-11(12)21-16(22)10-25-17(23)15-9-24-13-7-3-4-8-14(13)26-15/h1-8,15,18H,9-10H2,(H,21,22)
InChIKeyZJHXIQLRYBCYIK-UHFFFAOYSA-N
XLogP2.61
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.32
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-methylsulfanylanilino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7862108
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] cyclopropanecarboxylate
CID 2510947
[2-(2-acetylanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614598
[2-(4-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 71823102
[2-(2-cyanoanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614769
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 3529146
[2-(4-carbamoylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4854546
[2-(4-acetamidoanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614981
[2-(carbamoylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4830645
[2-(2,6-dimethylanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614754
[2-oxo-2-(4-phenylanilino)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406879
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 55317684

Frequently Asked Questions

What is the IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 4153038) is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate is O=C(COC(=O)C1COc2ccccc2O1)Nc1ccccc1OC(F)F.
What is the InChIKey of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is ZJHXIQLRYBCYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2NO6/c19-18(20)27-12-6-2-1-5-11(12)21-16(22)10-25-17(23)15-9-24-13-7-3-4-8-14(13)26-15/h1-8,15,18H,9-10H2,(H,21,22).
What are the key properties of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 379.32 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 4153038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).