[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate

C22H19ClN2O7 — CID 42976501

IUPAC[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate
SMILESCN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)COc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C22H19ClN2O7/c1-25(11-19(26)24-17-5-3-2-4-16(17)23)20(27)12-31-22(29)13-30-15-8-6-14-7-9-21(28)32-18(14)10-15/h2-10H,11-13H2,1H3,(H,24,26)
InChIKeyAIFNUCFMXALNBK-UHFFFAOYSA-N
MW458.85 g/mol
LogP2.47
Rot. Bonds8

About [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate

[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate (PubChem CID 42976501) has the molecular formula C22H19ClN2O7 and a molecular weight of 458.85 g/mol. Its IUPAC name is [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate.

Molecular Properties

Compound Name[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate
PubChem CID42976501
Molecular FormulaC22H19ClN2O7
Molecular Weight458.85 g/mol
Exact Mass458.09
IUPAC Name[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate
SMILESCN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)COc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C22H19ClN2O7/c1-25(11-19(26)24-17-5-3-2-4-16(17)23)20(27)12-31-22(29)13-30-15-8-6-14-7-9-21(28)32-18(14)10-15/h2-10H,11-13H2,1H3,(H,24,26)
InChIKeyAIFNUCFMXALNBK-UHFFFAOYSA-N
XLogP2.47
TPSA115.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.85
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate with MolForge

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Related Compounds

N-(2-chlorophenyl)-2-[methyl-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]acetamide
CID 26561023
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] propanoate
CID 7851347
N-(2,3-dichlorophenyl)-2-(2-oxochromen-7-yl)oxyacetamide
CID 2705129
[2-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 2521220
2-(2-oxochromen-7-yl)oxy-N-(2,4,5-trichlorophenyl)acetamide
CID 7233726
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 9317396
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methoxybenzoate
CID 7862045
N-(2-chlorophenyl)-2-[[2-(4-ethylphenoxy)acetyl]-methylamino]acetamide
CID 9409682
ethyl 2-(2-oxochromen-7-yl)oxyacetate;hydrochloride
CID 88715232
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
CID 24981037
N-(2-iodophenyl)-2-(2-oxochromen-7-yl)oxyacetamide
CID 2667413
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 24979932

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate?
The IUPAC name of [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate (CID 42976501) is [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate.
What is the SMILES notation for [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate?
The canonical SMILES for [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate is CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)COc1ccc2ccc(=O)oc2c1.
What is the InChIKey of [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate?
The InChIKey is AIFNUCFMXALNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O7/c1-25(11-19(26)24-17-5-3-2-4-16(17)23)20(27)12-31-22(29)13-30-15-8-6-14-7-9-21(28)32-18(14)10-15/h2-10H,11-13H2,1H3,(H,24,26).
What are the key properties of [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate?
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate has a molecular weight of 458.85 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate is sourced from PubChem (CID 42976501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).