[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate

C22H23NO9 — CID 4789782

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
SMILESCOc1cc(C(=O)NCC(=O)OCC(=O)c2ccc3c(c2)OCCO3)cc(OC)c1OC
InChIInChI=1S/C22H23NO9/c1-27-18-9-14(10-19(28-2)21(18)29-3)22(26)23-11-20(25)32-12-15(24)13-4-5-16-17(8-13)31-7-6-30-16/h4-5,8-10H,6-7,11-12H2,1-3H3,(H,23,26)
InChIKeyNKXQNJZNOWRGGX-UHFFFAOYSA-N
MW445.42 g/mol
LogP1.64
Rot. Bonds9

About [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate (PubChem CID 4789782) has the molecular formula C22H23NO9 and a molecular weight of 445.42 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
PubChem CID4789782
Molecular FormulaC22H23NO9
Molecular Weight445.42 g/mol
Exact Mass445.14
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
SMILESCOc1cc(C(=O)NCC(=O)OCC(=O)c2ccc3c(c2)OCCO3)cc(OC)c1OC
InChIInChI=1S/C22H23NO9/c1-27-18-9-14(10-19(28-2)21(18)29-3)22(26)23-11-20(25)32-12-15(24)13-4-5-16-17(8-13)31-7-6-30-16/h4-5,8-10H,6-7,11-12H2,1-3H3,(H,23,26)
InChIKeyNKXQNJZNOWRGGX-UHFFFAOYSA-N
XLogP1.64
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate with MolForge

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Related Compounds

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate
CID 8841789
N'-(3,4,5-trimethoxybenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 2476387
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 8013673
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate
CID 4782973
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate
CID 8573686
[2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 27928656
N-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 55360581
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
CID 2998346
[2-(4-tert-butylphenyl)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883000
(3,3-dimethyl-2-oxobutyl) 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
CID 40589265
phenacyl 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883743
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyphenoxy)ethanone
CID 7834366

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate (CID 4789782) is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate is COc1cc(C(=O)NCC(=O)OCC(=O)c2ccc3c(c2)OCCO3)cc(OC)c1OC.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate?
The InChIKey is NKXQNJZNOWRGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO9/c1-27-18-9-14(10-19(28-2)21(18)29-3)22(26)23-11-20(25)32-12-15(24)13-4-5-16-17(8-13)31-7-6-30-16/h4-5,8-10H,6-7,11-12H2,1-3H3,(H,23,26).
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate?
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate has a molecular weight of 445.42 g/mol, XLogP of 1.64, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate is sourced from PubChem (CID 4789782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).