[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

C19H17F2NO6 — CID 9201386

IUPAC[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)OCO2)NCCc1ccc(OC(F)F)cc1
InChIInChI=1S/C19H17F2NO6/c20-19(21)28-14-4-1-12(2-5-14)7-8-22-17(23)10-25-18(24)13-3-6-15-16(9-13)27-11-26-15/h1-6,9,19H,7-8,10-11H2,(H,22,23)
InChIKeyFZFUBLJLQSYOOJ-UHFFFAOYSA-N
MW393.34 g/mol
LogP2.53
Rot. Bonds8

About [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 9201386) has the molecular formula C19H17F2NO6 and a molecular weight of 393.34 g/mol. Its IUPAC name is [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
PubChem CID9201386
Molecular FormulaC19H17F2NO6
Molecular Weight393.34 g/mol
Exact Mass393.10
IUPAC Name[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)OCO2)NCCc1ccc(OC(F)F)cc1
InChIInChI=1S/C19H17F2NO6/c20-19(21)28-14-4-1-12(2-5-14)7-8-22-17(23)10-25-18(24)13-3-6-15-16(9-13)27-11-26-15/h1-6,9,19H,7-8,10-11H2,(H,22,23)
InChIKeyFZFUBLJLQSYOOJ-UHFFFAOYSA-N
XLogP2.53
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.34
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2556909
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(difluoromethoxy)benzamide
CID 18117689
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9387185
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-fluorobenzoate
CID 9198602
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2399479
[2-(3-methylbutylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2556623
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-methoxybenzoate
CID 9019272
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8821543
N-(1,3-benzodioxol-5-ylmethyl)-4-(difluoromethoxy)benzamide
CID 2623503
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2357345
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 2556576
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 55397568

Frequently Asked Questions

What is the IUPAC name of [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (CID 9201386) is [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is O=C(COC(=O)c1ccc2c(c1)OCO2)NCCc1ccc(OC(F)F)cc1.
What is the InChIKey of [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is FZFUBLJLQSYOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2NO6/c20-19(21)28-14-4-1-12(2-5-14)7-8-22-17(23)10-25-18(24)13-3-6-15-16(9-13)27-11-26-15/h1-6,9,19H,7-8,10-11H2,(H,22,23).
What are the key properties of [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 393.34 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 9201386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).