3-O-[2-(2,4-dimethylanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate

C19H19NO5 — CID 46860621

IUPAC3-O-[2-(2,4-dimethylanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(C)cc2C)c1
InChIInChI=1S/C19H19NO5/c1-12-7-8-16(13(2)9-12)20-17(21)11-25-19(23)15-6-4-5-14(10-15)18(22)24-3/h4-10H,11H2,1-3H3,(H,20,21)
InChIKeyHAJBHJUSGIZHDR-UHFFFAOYSA-N
MW341.36 g/mol
LogP2.89
Rot. Bonds5

About 3-O-[2-(2,4-dimethylanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate

3-O-[2-(2,4-dimethylanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate (PubChem CID 46860621) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is 3-O-[2-(2,4-dimethylanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-[2-(2,4-dimethylanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
PubChem CID46860621
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name3-O-[2-(2,4-dimethylanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(C)cc2C)c1
InChIInChI=1S/C19H19NO5/c1-12-7-8-16(13(2)9-12)20-17(21)11-25-19(23)15-6-4-5-14(10-15)18(22)24-3/h4-10H,11H2,1-3H3,(H,20,21)
InChIKeyHAJBHJUSGIZHDR-UHFFFAOYSA-N
XLogP2.89
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-O-[2-(2,4-dimethylanilino)-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 2617815
[2-(2,4-dimethylanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 7980751
[2-(2,4-dimethylanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 7723823
[2-(2,4-dimethylanilino)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753772
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-fluorobenzoate
CID 2523545
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628830
4-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239682
3-O-[2-(3,4-dimethylanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860616
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methoxybenzoate
CID 7985943
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-methoxyacetate
CID 7776162
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628190
methyl 3-[(2,4-dimethylphenyl)carbamoylamino]benzoate
CID 108991298

Frequently Asked Questions

What is the IUPAC name of 3-O-[2-(2,4-dimethylanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate?
The IUPAC name of 3-O-[2-(2,4-dimethylanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate (CID 46860621) is 3-O-[2-(2,4-dimethylanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-[2-(2,4-dimethylanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-[2-(2,4-dimethylanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate is COC(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(C)cc2C)c1.
What is the InChIKey of 3-O-[2-(2,4-dimethylanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate?
The InChIKey is HAJBHJUSGIZHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5/c1-12-7-8-16(13(2)9-12)20-17(21)11-25-19(23)15-6-4-5-14(10-15)18(22)24-3/h4-10H,11H2,1-3H3,(H,20,21).
What are the key properties of 3-O-[2-(2,4-dimethylanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate?
3-O-[2-(2,4-dimethylanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate has a molecular weight of 341.36 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[2-(2,4-dimethylanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate is sourced from PubChem (CID 46860621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).