[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate

C20H17NO7 — CID 7551700

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
SMILESCOCc1c(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)oc2ccccc12
InChIInChI=1S/C20H17NO7/c1-24-9-14-13-4-2-3-5-15(13)28-19(14)20(23)25-10-18(22)21-12-6-7-16-17(8-12)27-11-26-16/h2-8H,9-11H2,1H3,(H,21,22)
InChIKeyXJUHGXJEWPCOSR-UHFFFAOYSA-N
MW383.36 g/mol
LogP3.10
Rot. Bonds6

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 7551700) has the molecular formula C20H17NO7 and a molecular weight of 383.36 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
PubChem CID7551700
Molecular FormulaC20H17NO7
Molecular Weight383.36 g/mol
Exact Mass383.10
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
SMILESCOCc1c(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)oc2ccccc12
InChIInChI=1S/C20H17NO7/c1-24-9-14-13-4-2-3-5-15(13)28-19(14)20(23)25-10-18(22)21-12-6-7-16-17(8-12)27-11-26-16/h2-8H,9-11H2,1H3,(H,21,22)
InChIKeyXJUHGXJEWPCOSR-UHFFFAOYSA-N
XLogP3.10
TPSA96.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2,6-diethylanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551712
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551642
N'-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]-1,3-benzodioxole-5-carbohydrazide
CID 17479827
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 4783374
N-(1,3-benzodioxol-5-ylmethyl)-3-(methoxymethyl)-1-benzofuran-2-carboxamide
CID 4789921
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551159
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551102
4-O-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239662
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7639028
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7915485
[2-(3-methylbutylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7550963
[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 18202231

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate (CID 7551700) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate is COCc1c(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)oc2ccccc12.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The InChIKey is XJUHGXJEWPCOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO7/c1-24-9-14-13-4-2-3-5-15(13)28-19(14)20(23)25-10-18(22)21-12-6-7-16-17(8-12)27-11-26-16/h2-8H,9-11H2,1H3,(H,21,22).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 383.36 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 7551700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).