[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate

C20H21NO7 — CID 2500977

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)cc1OC
InChIInChI=1S/C20H21NO7/c1-3-25-15-6-4-13(10-17(15)24-2)20(23)28-12-19(22)21-14-5-7-16-18(11-14)27-9-8-26-16/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,21,22)
InChIKeyKLBSMTOJUGNVMO-UHFFFAOYSA-N
MW387.39 g/mol
LogP2.66
Rot. Bonds7

About [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate (PubChem CID 2500977) has the molecular formula C20H21NO7 and a molecular weight of 387.39 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
PubChem CID2500977
Molecular FormulaC20H21NO7
Molecular Weight387.39 g/mol
Exact Mass387.13
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)cc1OC
InChIInChI=1S/C20H21NO7/c1-3-25-15-6-4-13(10-17(15)24-2)20(23)28-12-19(22)21-14-5-7-16-18(11-14)27-9-8-26-16/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,21,22)
InChIKeyKLBSMTOJUGNVMO-UHFFFAOYSA-N
XLogP2.66
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 52.66
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-ylamino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate (CID 2500977) is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate is CCOc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)cc1OC.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate?
The InChIKey is KLBSMTOJUGNVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO7/c1-3-25-15-6-4-13(10-17(15)24-2)20(23)28-12-19(22)21-14-5-7-16-18(11-14)27-9-8-26-16/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,21,22).
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate?
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate has a molecular weight of 387.39 g/mol, XLogP of 2.66, 7 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-ylamino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate is sourced from PubChem (CID 2500977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).