[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(2-fluorophenoxy)propanoate

C18H16FNO6 — CID 2468396

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(2-fluorophenoxy)propanoate
SMILESO=C(COC(=O)CCOc1ccccc1F)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H16FNO6/c19-13-3-1-2-4-14(13)23-8-7-18(22)24-10-17(21)20-12-5-6-15-16(9-12)26-11-25-15/h1-6,9H,7-8,10-11H2,(H,20,21)
InChIKeyZUKNHZZJPCPVSX-UHFFFAOYSA-N
MW361.33 g/mol
LogP2.51
Rot. Bonds7

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(2-fluorophenoxy)propanoate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(2-fluorophenoxy)propanoate (PubChem CID 2468396) has the molecular formula C18H16FNO6 and a molecular weight of 361.33 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(2-fluorophenoxy)propanoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(2-fluorophenoxy)propanoate
PubChem CID2468396
Molecular FormulaC18H16FNO6
Molecular Weight361.33 g/mol
Exact Mass361.10
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(2-fluorophenoxy)propanoate
SMILESO=C(COC(=O)CCOc1ccccc1F)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H16FNO6/c19-13-3-1-2-4-14(13)23-8-7-18(22)24-10-17(21)20-12-5-6-15-16(9-12)26-11-25-15/h1-6,9H,7-8,10-11H2,(H,20,21)
InChIKeyZUKNHZZJPCPVSX-UHFFFAOYSA-N
XLogP2.51
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.33
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate
CID 2593350
N-(1,3-benzodioxol-5-yl)-3-(2-ethoxyphenoxy)propanamide
CID 2082414
N-(1,3-benzodioxol-5-yl)-2-(2-propoxyphenoxy)acetamide
CID 7730837
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 2364063
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-(2-ethoxyphenyl)propanoate
CID 7524388
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]acetate
CID 8523990
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7355001
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 2388592
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7650866
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850824
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8655257
2-(2-aminophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 43823034

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(2-fluorophenoxy)propanoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(2-fluorophenoxy)propanoate (CID 2468396) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(2-fluorophenoxy)propanoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(2-fluorophenoxy)propanoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(2-fluorophenoxy)propanoate is O=C(COC(=O)CCOc1ccccc1F)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(2-fluorophenoxy)propanoate?
The InChIKey is ZUKNHZZJPCPVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO6/c19-13-3-1-2-4-14(13)23-8-7-18(22)24-10-17(21)20-12-5-6-15-16(9-12)26-11-25-15/h1-6,9H,7-8,10-11H2,(H,20,21).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(2-fluorophenoxy)propanoate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(2-fluorophenoxy)propanoate has a molecular weight of 361.33 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(2-fluorophenoxy)propanoate is sourced from PubChem (CID 2468396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).