dimethyl 2-[[2-[3-(difluoromethoxy)benzoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate

C20H17F2NO8 — CID 4620580

IUPACdimethyl 2-[[2-[3-(difluoromethoxy)benzoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)c2cccc(OC(F)F)c2)c1
InChIInChI=1S/C20H17F2NO8/c1-28-17(25)12-6-7-14(19(27)29-2)15(9-12)23-16(24)10-30-18(26)11-4-3-5-13(8-11)31-20(21)22/h3-9,20H,10H2,1-2H3,(H,23,24)
InChIKeyRIDLKHBCKBICDX-UHFFFAOYSA-N
MW437.35 g/mol
LogP2.66
Rot. Bonds8

About dimethyl 2-[[2-[3-(difluoromethoxy)benzoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[2-[3-(difluoromethoxy)benzoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 4620580) has the molecular formula C20H17F2NO8 and a molecular weight of 437.35 g/mol. Its IUPAC name is dimethyl 2-[[2-[3-(difluoromethoxy)benzoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-[3-(difluoromethoxy)benzoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
PubChem CID4620580
Molecular FormulaC20H17F2NO8
Molecular Weight437.35 g/mol
Exact Mass437.09
IUPAC Namedimethyl 2-[[2-[3-(difluoromethoxy)benzoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)c2cccc(OC(F)F)c2)c1
InChIInChI=1S/C20H17F2NO8/c1-28-17(25)12-6-7-14(19(27)29-2)15(9-12)23-16(24)10-30-18(26)11-4-3-5-13(8-11)31-20(21)22/h3-9,20H,10H2,1-2H3,(H,23,24)
InChIKeyRIDLKHBCKBICDX-UHFFFAOYSA-N
XLogP2.66
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.35
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-[3-(difluoromethoxy)benzoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-[3-(difluoromethoxy)benzoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate (CID 4620580) is dimethyl 2-[[2-[3-(difluoromethoxy)benzoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-[3-(difluoromethoxy)benzoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-[3-(difluoromethoxy)benzoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)c2cccc(OC(F)F)c2)c1.
What is the InChIKey of dimethyl 2-[[2-[3-(difluoromethoxy)benzoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is RIDLKHBCKBICDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2NO8/c1-28-17(25)12-6-7-14(19(27)29-2)15(9-12)23-16(24)10-30-18(26)11-4-3-5-13(8-11)31-20(21)22/h3-9,20H,10H2,1-2H3,(H,23,24).
What are the key properties of dimethyl 2-[[2-[3-(difluoromethoxy)benzoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-[3-(difluoromethoxy)benzoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 437.35 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-[3-(difluoromethoxy)benzoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 4620580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).