dimethyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]pentanedioate

C21H23NO8 — CID 652367

IUPACdimethyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]pentanedioate
SMILESCOC(=O)CCC(NC(=O)c1cc(-c2ccc3c(c2)OCCO3)oc1C)C(=O)OC
InChIInChI=1S/C21H23NO8/c1-12-14(20(24)22-15(21(25)27-3)5-7-19(23)26-2)11-17(30-12)13-4-6-16-18(10-13)29-9-8-28-16/h4,6,10-11,15H,5,7-9H2,1-3H3,(H,22,24)
InChIKeyXSKYFPLGUZZMGD-UHFFFAOYSA-N
MW417.41 g/mol
LogP2.25
Rot. Bonds7

About dimethyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]pentanedioate

dimethyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]pentanedioate (PubChem CID 652367) has the molecular formula C21H23NO8 and a molecular weight of 417.41 g/mol. Its IUPAC name is dimethyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]pentanedioate.

Molecular Properties

Compound Namedimethyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]pentanedioate
PubChem CID652367
Molecular FormulaC21H23NO8
Molecular Weight417.41 g/mol
Exact Mass417.14
IUPAC Namedimethyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]pentanedioate
SMILESCOC(=O)CCC(NC(=O)c1cc(-c2ccc3c(c2)OCCO3)oc1C)C(=O)OC
InChIInChI=1S/C21H23NO8/c1-12-14(20(24)22-15(21(25)27-3)5-7-19(23)26-2)11-17(30-12)13-4-6-16-18(10-13)29-9-8-28-16/h4,6,10-11,15H,5,7-9H2,1-3H3,(H,22,24)
InChIKeyXSKYFPLGUZZMGD-UHFFFAOYSA-N
XLogP2.25
TPSA113.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]pentanedioate?
The IUPAC name of dimethyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]pentanedioate (CID 652367) is dimethyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]pentanedioate.
What is the SMILES notation for dimethyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]pentanedioate?
The canonical SMILES for dimethyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]pentanedioate is COC(=O)CCC(NC(=O)c1cc(-c2ccc3c(c2)OCCO3)oc1C)C(=O)OC.
What is the InChIKey of dimethyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]pentanedioate?
The InChIKey is XSKYFPLGUZZMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO8/c1-12-14(20(24)22-15(21(25)27-3)5-7-19(23)26-2)11-17(30-12)13-4-6-16-18(10-13)29-9-8-28-16/h4,6,10-11,15H,5,7-9H2,1-3H3,(H,22,24).
What are the key properties of dimethyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]pentanedioate?
dimethyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]pentanedioate has a molecular weight of 417.41 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]pentanedioate is sourced from PubChem (CID 652367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).