[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)-2-oxoethyl] 2-chlorobenzoate

C19H17ClN2O6 — CID 16539847

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)-2-oxoethyl] 2-chlorobenzoate
SMILESO=C(COC(=O)c1ccccc1Cl)NC(=O)NCC1COc2ccccc2O1
InChIInChI=1S/C19H17ClN2O6/c20-14-6-2-1-5-13(14)18(24)27-11-17(23)22-19(25)21-9-12-10-26-15-7-3-4-8-16(15)28-12/h1-8,12H,9-11H2,(H2,21,22,23,25)
InChIKeyOUVWNTSRAJOVOG-UHFFFAOYSA-N
MW404.81 g/mol
LogP2.16
Rot. Bonds5

About [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)-2-oxoethyl] 2-chlorobenzoate

[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)-2-oxoethyl] 2-chlorobenzoate (PubChem CID 16539847) has the molecular formula C19H17ClN2O6 and a molecular weight of 404.81 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)-2-oxoethyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)-2-oxoethyl] 2-chlorobenzoate
PubChem CID16539847
Molecular FormulaC19H17ClN2O6
Molecular Weight404.81 g/mol
Exact Mass404.08
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)-2-oxoethyl] 2-chlorobenzoate
SMILESO=C(COC(=O)c1ccccc1Cl)NC(=O)NCC1COc2ccccc2O1
InChIInChI=1S/C19H17ClN2O6/c20-14-6-2-1-5-13(14)18(24)27-11-17(23)22-19(25)21-9-12-10-26-15-7-3-4-8-16(15)28-12/h1-8,12H,9-11H2,(H2,21,22,23,25)
InChIKeyOUVWNTSRAJOVOG-UHFFFAOYSA-N
XLogP2.16
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.81
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)-2-oxoethyl] 2-chlorobenzoate with MolForge

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Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 16523226
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)-2-oxoethyl] naphthalene-1-carboxylate
CID 16527833
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)-2-oxoethyl] (E)-but-2-enoate
CID 16521570
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 55356232
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 7432274
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)-2-oxoethyl] 2-hydroxy-2,2-diphenylacetate
CID 16500433
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 2-ethoxybenzoate
CID 7433078
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate
CID 30990577
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
CID 7434396
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
CID 18171436
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 18171279
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 5-fluoro-2-methylbenzoate
CID 55473173

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)-2-oxoethyl] 2-chlorobenzoate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)-2-oxoethyl] 2-chlorobenzoate (CID 16539847) is [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)-2-oxoethyl] 2-chlorobenzoate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)-2-oxoethyl] 2-chlorobenzoate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)-2-oxoethyl] 2-chlorobenzoate is O=C(COC(=O)c1ccccc1Cl)NC(=O)NCC1COc2ccccc2O1.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)-2-oxoethyl] 2-chlorobenzoate?
The InChIKey is OUVWNTSRAJOVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O6/c20-14-6-2-1-5-13(14)18(24)27-11-17(23)22-19(25)21-9-12-10-26-15-7-3-4-8-16(15)28-12/h1-8,12H,9-11H2,(H2,21,22,23,25).
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)-2-oxoethyl] 2-chlorobenzoate?
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)-2-oxoethyl] 2-chlorobenzoate has a molecular weight of 404.81 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)-2-oxoethyl] 2-chlorobenzoate is sourced from PubChem (CID 16539847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).