[2-(2,3-dimethylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate

C20H17NO5 — CID 2590864

IUPAC[2-(2,3-dimethylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate
SMILESCc1cccc(NC(=O)COC(=O)c2cc(=O)c3ccccc3o2)c1C
InChIInChI=1S/C20H17NO5/c1-12-6-5-8-15(13(12)2)21-19(23)11-25-20(24)18-10-16(22)14-7-3-4-9-17(14)26-18/h3-10H,11H2,1-2H3,(H,21,23)
InChIKeyJYGYOVZAJRJIKU-UHFFFAOYSA-N
MW351.36 g/mol
LogP3.21
Rot. Bonds4

About [2-(2,3-dimethylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate

[2-(2,3-dimethylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate (PubChem CID 2590864) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is [2-(2,3-dimethylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dimethylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate
PubChem CID2590864
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Name[2-(2,3-dimethylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate
SMILESCc1cccc(NC(=O)COC(=O)c2cc(=O)c3ccccc3o2)c1C
InChIInChI=1S/C20H17NO5/c1-12-6-5-8-15(13(12)2)21-19(23)11-25-20(24)18-10-16(22)14-7-3-4-9-17(14)26-18/h3-10H,11H2,1-2H3,(H,21,23)
InChIKeyJYGYOVZAJRJIKU-UHFFFAOYSA-N
XLogP3.21
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-oxochromene-2-carboxylate
CID 2590919
[2-oxo-2-(2-phenoxyanilino)ethyl] 4-oxochromene-2-carboxylate
CID 7968561
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2379895
[2-(4-fluoroanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2432321
[2-(2-methylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2653255
[2-(naphthalen-1-ylamino)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7193993
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2435637
[2-(2-ethoxyanilino)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8728814
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 3913150
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-oxochromene-2-carboxylate
CID 2699773
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-oxochromene-2-carboxylate
CID 2645963
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 2338088

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate?
The IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate (CID 2590864) is [2-(2,3-dimethylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate.
What is the SMILES notation for [2-(2,3-dimethylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate?
The canonical SMILES for [2-(2,3-dimethylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate is Cc1cccc(NC(=O)COC(=O)c2cc(=O)c3ccccc3o2)c1C.
What is the InChIKey of [2-(2,3-dimethylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate?
The InChIKey is JYGYOVZAJRJIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO5/c1-12-6-5-8-15(13(12)2)21-19(23)11-25-20(24)18-10-16(22)14-7-3-4-9-17(14)26-18/h3-10H,11H2,1-2H3,(H,21,23).
What are the key properties of [2-(2,3-dimethylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate?
[2-(2,3-dimethylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate has a molecular weight of 351.36 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate is sourced from PubChem (CID 2590864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).