dimethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)benzene-1,3-dicarboxylate

C19H17NO7 — CID 2998842

IUPACdimethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)C2COc3ccccc3O2)cc(C(=O)OC)c1
InChIInChI=1S/C19H17NO7/c1-24-18(22)11-7-12(19(23)25-2)9-13(8-11)20-17(21)16-10-26-14-5-3-4-6-15(14)27-16/h3-9,16H,10H2,1-2H3,(H,20,21)
InChIKeyUAFXNQFVBUJRNR-UHFFFAOYSA-N
MW371.35 g/mol
LogP2.04
Rot. Bonds4

About dimethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)benzene-1,3-dicarboxylate

dimethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)benzene-1,3-dicarboxylate (PubChem CID 2998842) has the molecular formula C19H17NO7 and a molecular weight of 371.35 g/mol. Its IUPAC name is dimethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)benzene-1,3-dicarboxylate
PubChem CID2998842
Molecular FormulaC19H17NO7
Molecular Weight371.35 g/mol
Exact Mass371.10
IUPAC Namedimethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)C2COc3ccccc3O2)cc(C(=O)OC)c1
InChIInChI=1S/C19H17NO7/c1-24-18(22)11-7-12(19(23)25-2)9-13(8-11)20-17(21)16-10-26-14-5-3-4-6-15(14)27-16/h3-9,16H,10H2,1-2H3,(H,20,21)
InChIKeyUAFXNQFVBUJRNR-UHFFFAOYSA-N
XLogP2.04
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)benzene-1,3-dicarboxylate (CID 2998842) is dimethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)C2COc3ccccc3O2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)benzene-1,3-dicarboxylate?
The InChIKey is UAFXNQFVBUJRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO7/c1-24-18(22)11-7-12(19(23)25-2)9-13(8-11)20-17(21)16-10-26-14-5-3-4-6-15(14)27-16/h3-9,16H,10H2,1-2H3,(H,20,21).
What are the key properties of dimethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)benzene-1,3-dicarboxylate?
dimethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)benzene-1,3-dicarboxylate has a molecular weight of 371.35 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)benzene-1,3-dicarboxylate is sourced from PubChem (CID 2998842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).