[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate

C22H21NO6 — CID 2403465

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
SMILESCc1cccc(C)c1NC(=O)COC(=O)COc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C22H21NO6/c1-13-5-4-6-14(2)22(13)23-19(24)11-28-21(26)12-27-16-7-8-17-15(3)9-20(25)29-18(17)10-16/h4-10H,11-12H2,1-3H3,(H,23,24)
InChIKeyHLMKSGAEFOQIIM-UHFFFAOYSA-N
MW395.41 g/mol
LogP3.28
Rot. Bonds6

About [2-(2,6-dimethylanilino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate

[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate (PubChem CID 2403465) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
PubChem CID2403465
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
SMILESCc1cccc(C)c1NC(=O)COC(=O)COc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C22H21NO6/c1-13-5-4-6-14(2)22(13)23-19(24)11-28-21(26)12-27-16-7-8-17-15(3)9-20(25)29-18(17)10-16/h4-10H,11-12H2,1-3H3,(H,23,24)
InChIKeyHLMKSGAEFOQIIM-UHFFFAOYSA-N
XLogP3.28
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-Methyl-2-oxo-2H-chromen-7-yloxy)-acetylamino]-benzoic acid
CID 1082766
[1-Oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 3501685
[2-[5-(Dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 4192758
7-Hydroxy-4-[(2-methoxyanilino)methyl]-8-methylchromen-2-one
CID 9345359
2-phenoxyacetic acid (8-methyl-2-oxo-1H-quinolin-3-yl)methyl ester
CID 664802
Phenyl-carbamic acid 8-allyl-2-oxo-2H-chromen-7-yl ester
CID 11723581
N-(2-ethoxyphenyl)-2-(2-oxochromen-7-yl)oxyacetamide
CID 888665
N-(2,4-difluorophenyl)-2-((4-methyl-2-oxo-2H-chromen-7-yl)oxy)acetamide
CID 907421
2-(2,4-dimethylphenoxy)-N-(2-oxo-2H-chromen-6-yl)acetamide
CID 965734
7-[2-(2,3-Dihydro-indol-1-yl)-2-oxo-ethoxy]-4-propyl-chromen-2-one
CID 1079186
4-Ethyl-7-(2-oxo-2-(1,2,3,4-tetrahydroquinolyl)ethoxy)chromen-2-one
CID 1079187
N-[2,6-bis(methylethyl)phenyl]-2-(4-methyl-2-oxochromen-7-yloxy)acetamide
CID 1185346

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate (CID 2403465) is [2-(2,6-dimethylanilino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate is Cc1cccc(C)c1NC(=O)COC(=O)COc1ccc2c(C)cc(=O)oc2c1.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The InChIKey is HLMKSGAEFOQIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6/c1-13-5-4-6-14(2)22(13)23-19(24)11-28-21(26)12-27-16-7-8-17-15(3)9-20(25)29-18(17)10-16/h4-10H,11-12H2,1-3H3,(H,23,24).
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate has a molecular weight of 395.41 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylanilino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate is sourced from PubChem (CID 2403465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).