dimethyl 2-[[2-(3-amino-2,4,6-triiodobenzoyl)oxyacetyl]amino]benzene-1,4-dicarboxylate

C19H15I3N2O7 — CID 3405668

IUPACdimethyl 2-[[2-(3-amino-2,4,6-triiodobenzoyl)oxyacetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)c2c(I)cc(I)c(N)c2I)c1
InChIInChI=1S/C19H15I3N2O7/c1-29-17(26)8-3-4-9(18(27)30-2)12(5-8)24-13(25)7-31-19(28)14-10(20)6-11(21)16(23)15(14)22/h3-6H,7,23H2,1-2H3,(H,24,25)
InChIKeyCYLDKBNILPTVJJ-UHFFFAOYSA-N
MW764.05 g/mol
LogP3.45
Rot. Bonds6

About dimethyl 2-[[2-(3-amino-2,4,6-triiodobenzoyl)oxyacetyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[2-(3-amino-2,4,6-triiodobenzoyl)oxyacetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 3405668) has the molecular formula C19H15I3N2O7 and a molecular weight of 764.05 g/mol. Its IUPAC name is dimethyl 2-[[2-(3-amino-2,4,6-triiodobenzoyl)oxyacetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-(3-amino-2,4,6-triiodobenzoyl)oxyacetyl]amino]benzene-1,4-dicarboxylate
PubChem CID3405668
Molecular FormulaC19H15I3N2O7
Molecular Weight764.05 g/mol
Exact Mass763.80
IUPAC Namedimethyl 2-[[2-(3-amino-2,4,6-triiodobenzoyl)oxyacetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)c2c(I)cc(I)c(N)c2I)c1
InChIInChI=1S/C19H15I3N2O7/c1-29-17(26)8-3-4-9(18(27)30-2)12(5-8)24-13(25)7-31-19(28)14-10(20)6-11(21)16(23)15(14)22/h3-6H,7,23H2,1-2H3,(H,24,25)
InChIKeyCYLDKBNILPTVJJ-UHFFFAOYSA-N
XLogP3.45
TPSA134.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500764.05
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[[2-(2,4-dimethoxybenzoyl)oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 2505044
dimethyl 2-[[2-(cyclopentanecarbonyloxy)acetyl]amino]benzene-1,4-dicarboxylate
CID 7717656
dimethyl 2-[[2-[(2S)-2-hydroxy-2-phenylacetyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 7834162
(2-ethoxy-2-oxoethyl) 3-amino-2,4,6-triiodobenzoate
CID 23199705
dimethyl 2-[[2-[2-(4-bromophenyl)quinoline-4-carbonyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 23906686
dimethyl 2-[[2-[(2S)-2-phenoxypropanoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 7833715
dimethyl 2-[[2-(1H-indazole-3-carbonyloxy)acetyl]amino]benzene-1,4-dicarboxylate
CID 2534710
dimethyl 2-[[2-(2-thiophen-3-ylacetyl)oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 2338009
dimethyl 2-(hexanoylamino)benzene-1,4-dicarboxylate
CID 4686078
dimethyl 2-[[2-[2-[(4-phenylbenzoyl)amino]acetyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 5053352
dimethyl 2-[[2-(2-methyl-1,2,3,4-tetrahydroacridine-9-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 23996487
dimethyl 2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
CID 110688899

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-(3-amino-2,4,6-triiodobenzoyl)oxyacetyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-(3-amino-2,4,6-triiodobenzoyl)oxyacetyl]amino]benzene-1,4-dicarboxylate (CID 3405668) is dimethyl 2-[[2-(3-amino-2,4,6-triiodobenzoyl)oxyacetyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-(3-amino-2,4,6-triiodobenzoyl)oxyacetyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-(3-amino-2,4,6-triiodobenzoyl)oxyacetyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)c2c(I)cc(I)c(N)c2I)c1.
What is the InChIKey of dimethyl 2-[[2-(3-amino-2,4,6-triiodobenzoyl)oxyacetyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is CYLDKBNILPTVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15I3N2O7/c1-29-17(26)8-3-4-9(18(27)30-2)12(5-8)24-13(25)7-31-19(28)14-10(20)6-11(21)16(23)15(14)22/h3-6H,7,23H2,1-2H3,(H,24,25).
What are the key properties of dimethyl 2-[[2-(3-amino-2,4,6-triiodobenzoyl)oxyacetyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-(3-amino-2,4,6-triiodobenzoyl)oxyacetyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 764.05 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-(3-amino-2,4,6-triiodobenzoyl)oxyacetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 3405668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).