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

C18H16ClNO6 — CID 46793726

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3-chlorophenoxy)propanoate
SMILESCC(Oc1cccc(Cl)c1)C(=O)OCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H16ClNO6/c1-11(26-14-4-2-3-12(19)7-14)18(22)23-9-17(21)20-13-5-6-15-16(8-13)25-10-24-15/h2-8,11H,9-10H2,1H3,(H,20,21)
InChIKeyGJWIYVUPVHOVPZ-UHFFFAOYSA-N
MW377.78 g/mol
LogP3.02
Rot. Bonds6

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

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3-chlorophenoxy)propanoate (PubChem CID 46793726) has the molecular formula C18H16ClNO6 and a molecular weight of 377.78 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3-chlorophenoxy)propanoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3-chlorophenoxy)propanoate
PubChem CID46793726
Molecular FormulaC18H16ClNO6
Molecular Weight377.78 g/mol
Exact Mass377.07
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3-chlorophenoxy)propanoate
SMILESCC(Oc1cccc(Cl)c1)C(=O)OCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H16ClNO6/c1-11(26-14-4-2-3-12(19)7-14)18(22)23-9-17(21)20-13-5-6-15-16(8-13)25-10-24-15/h2-8,11H,9-10H2,1H3,(H,20,21)
InChIKeyGJWIYVUPVHOVPZ-UHFFFAOYSA-N
XLogP3.02
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.78
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3-chlorophenoxy)propanoate with MolForge

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Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-(4-chlorophenoxy)propanoate
CID 23995591
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7803943
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(3-chlorophenoxy)propanoate
CID 46793688
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)propanoate
CID 55323709
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(1S)-1-(3-chlorophenyl)ethyl]azanium
CID 9330762
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (2S)-2-phenoxypropanoate
CID 7833514
N-(1,3-benzodioxol-5-yl)-2-(3-ethylphenoxy)propanamide
CID 53266903
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-chloro-2-methoxybenzoate
CID 50929778
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 2356434
[2-(3-methylanilino)-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate
CID 8867150
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617233
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 2388592

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3-chlorophenoxy)propanoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3-chlorophenoxy)propanoate (CID 46793726) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3-chlorophenoxy)propanoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3-chlorophenoxy)propanoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3-chlorophenoxy)propanoate is CC(Oc1cccc(Cl)c1)C(=O)OCC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3-chlorophenoxy)propanoate?
The InChIKey is GJWIYVUPVHOVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO6/c1-11(26-14-4-2-3-12(19)7-14)18(22)23-9-17(21)20-13-5-6-15-16(8-13)25-10-24-15/h2-8,11H,9-10H2,1H3,(H,20,21).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3-chlorophenoxy)propanoate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3-chlorophenoxy)propanoate has a molecular weight of 377.78 g/mol, XLogP of 3.02, 6 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] 2-(3-chlorophenoxy)propanoate is sourced from PubChem (CID 46793726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).