[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate

C22H21NO7 — CID 7550851

IUPAC[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
SMILESCOCc1c(C(=O)OCC(=O)Nc2cc(C(=O)OC)ccc2C)oc2ccccc12
InChIInChI=1S/C22H21NO7/c1-13-8-9-14(21(25)28-3)10-17(13)23-19(24)12-29-22(26)20-16(11-27-2)15-6-4-5-7-18(15)30-20/h4-10H,11-12H2,1-3H3,(H,23,24)
InChIKeyWMCKTWYOSUGOAR-UHFFFAOYSA-N
MW411.41 g/mol
LogP3.47
Rot. Bonds7

About [2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate

[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 7550851) has the molecular formula C22H21NO7 and a molecular weight of 411.41 g/mol. Its IUPAC name is [2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
PubChem CID7550851
Molecular FormulaC22H21NO7
Molecular Weight411.41 g/mol
Exact Mass411.13
IUPAC Name[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
SMILESCOCc1c(C(=O)OCC(=O)Nc2cc(C(=O)OC)ccc2C)oc2ccccc12
InChIInChI=1S/C22H21NO7/c1-13-8-9-14(21(25)28-3)10-17(13)23-19(24)12-29-22(26)20-16(11-27-2)15-6-4-5-7-18(15)30-20/h4-10H,11-12H2,1-3H3,(H,23,24)
InChIKeyWMCKTWYOSUGOAR-UHFFFAOYSA-N
XLogP3.47
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2,5-dimethoxyanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551642
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551159
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7915485
[2-(4-ethylanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551748
[2-(2,6-diethylanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551712
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551661
[2-(3-methylbutylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7550963
[2-(4-cyanoanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7552891
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7550857
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551700
[2-(3-methylsulfonylanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 8955015
[2-(butylcarbamoylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 8955032

Frequently Asked Questions

What is the IUPAC name of [2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of [2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate (CID 7550851) is [2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate is COCc1c(C(=O)OCC(=O)Nc2cc(C(=O)OC)ccc2C)oc2ccccc12.
What is the InChIKey of [2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The InChIKey is WMCKTWYOSUGOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO7/c1-13-8-9-14(21(25)28-3)10-17(13)23-19(24)12-29-22(26)20-16(11-27-2)15-6-4-5-7-18(15)30-20/h4-10H,11-12H2,1-3H3,(H,23,24).
What are the key properties of [2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 411.41 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 7550851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).