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

C21H21NO7 — CID 2997590

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]acetate
SMILESCCOc1ccccc1C(=O)NCC(=O)OCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H21NO7/c1-2-26-17-6-4-3-5-15(17)21(25)22-12-20(24)29-13-16(23)14-7-8-18-19(11-14)28-10-9-27-18/h3-8,11H,2,9-10,12-13H2,1H3,(H,22,25)
InChIKeyKLUDHULCTYCMDV-UHFFFAOYSA-N
MW399.40 g/mol
LogP2.01
Rot. Bonds8

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

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]acetate (PubChem CID 2997590) has the molecular formula C21H21NO7 and a molecular weight of 399.40 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]acetate
PubChem CID2997590
Molecular FormulaC21H21NO7
Molecular Weight399.40 g/mol
Exact Mass399.13
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]acetate
SMILESCCOc1ccccc1C(=O)NCC(=O)OCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H21NO7/c1-2-26-17-6-4-3-5-15(17)21(25)22-12-20(24)29-13-16(23)14-7-8-18-19(11-14)28-10-9-27-18/h3-8,11H,2,9-10,12-13H2,1H3,(H,22,25)
InChIKeyKLUDHULCTYCMDV-UHFFFAOYSA-N
XLogP2.01
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]acetate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]acetate (CID 2997590) is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]acetate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]acetate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]acetate is CCOc1ccccc1C(=O)NCC(=O)OCC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]acetate?
The InChIKey is KLUDHULCTYCMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO7/c1-2-26-17-6-4-3-5-15(17)21(25)22-12-20(24)29-13-16(23)14-7-8-18-19(11-14)28-10-9-27-18/h3-8,11H,2,9-10,12-13H2,1H3,(H,22,25).
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]acetate?
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]acetate has a molecular weight of 399.40 g/mol, XLogP of 2.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]acetate is sourced from PubChem (CID 2997590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).