[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate

C19H17ClN2O6 — CID 5222878

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate
SMILESO=C(COC(=O)CNC(=O)c1ccc(Cl)cc1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H17ClN2O6/c20-13-3-1-12(2-4-13)19(25)21-10-18(24)28-11-17(23)22-14-5-6-15-16(9-14)27-8-7-26-15/h1-6,9H,7-8,10-11H2,(H,21,25)(H,22,23)
InChIKeyPOQABTUVSDCLKV-UHFFFAOYSA-N
MW404.81 g/mol
LogP2.02
Rot. Bonds6

About [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate (PubChem CID 5222878) 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-6-ylamino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate
PubChem CID5222878
Molecular FormulaC19H17ClN2O6
Molecular Weight404.81 g/mol
Exact Mass404.08
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate
SMILESO=C(COC(=O)CNC(=O)c1ccc(Cl)cc1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H17ClN2O6/c20-13-3-1-12(2-4-13)19(25)21-10-18(24)28-11-17(23)22-14-5-6-15-16(9-14)27-8-7-26-15/h1-6,9H,7-8,10-11H2,(H,21,25)(H,22,23)
InChIKeyPOQABTUVSDCLKV-UHFFFAOYSA-N
XLogP2.02
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.81
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate (CID 5222878) is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate is O=C(COC(=O)CNC(=O)c1ccc(Cl)cc1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate?
The InChIKey is POQABTUVSDCLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O6/c20-13-3-1-12(2-4-13)19(25)21-10-18(24)28-11-17(23)22-14-5-6-15-16(9-14)27-8-7-26-15/h1-6,9H,7-8,10-11H2,(H,21,25)(H,22,23).
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate?
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate has a molecular weight of 404.81 g/mol, XLogP of 2.02, 6 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-6-ylamino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate is sourced from PubChem (CID 5222878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).