[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate

C22H24ClNO5 — CID 7804080

IUPAC[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate
SMILESC=CCc1ccc(OCC(=O)OCC(=O)Nc2c(C)cc(C)cc2Cl)c(OC)c1
InChIInChI=1S/C22H24ClNO5/c1-5-6-16-7-8-18(19(11-16)27-4)28-13-21(26)29-12-20(25)24-22-15(3)9-14(2)10-17(22)23/h5,7-11H,1,6,12-13H2,2-4H3,(H,24,25)
InChIKeyXIMTXOOVQAGXDM-UHFFFAOYSA-N
MW417.89 g/mol
LogP4.25
Rot. Bonds9

About [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate

[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate (PubChem CID 7804080) has the molecular formula C22H24ClNO5 and a molecular weight of 417.89 g/mol. Its IUPAC name is [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate.

Molecular Properties

Compound Name[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate
PubChem CID7804080
Molecular FormulaC22H24ClNO5
Molecular Weight417.89 g/mol
Exact Mass417.13
IUPAC Name[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate
SMILESC=CCc1ccc(OCC(=O)OCC(=O)Nc2c(C)cc(C)cc2Cl)c(OC)c1
InChIInChI=1S/C22H24ClNO5/c1-5-6-16-7-8-18(19(11-16)27-4)28-13-21(26)29-12-20(25)24-22-15(3)9-14(2)10-17(22)23/h5,7-11H,1,6,12-13H2,2-4H3,(H,24,25)
InChIKeyXIMTXOOVQAGXDM-UHFFFAOYSA-N
XLogP4.25
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(2,4-dimethylphenoxy)acetate
CID 7814259
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate
CID 7804153
[2-(4-cyanoanilino)-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate
CID 7804200
[2-(2-methylpropylamino)-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate
CID 7804098
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(4-ethylphenoxy)acetate
CID 7844747
N-(2-chloro-4,6-dimethylphenyl)-2-[(3,4-dimethoxyphenyl)methylamino]acetamide
CID 109003093
N-(2-methoxy-5-methylphenyl)-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide
CID 26216393
N-(2-chloro-4,6-dimethylphenyl)-3-(4-ethoxy-3-methoxyphenyl)propanamide
CID 19221853
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate
CID 7804130
2-(2-methoxy-4-prop-2-enylphenoxy)acetohydrazide
CID 764178
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate
CID 7804216
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 8579062

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate?
The IUPAC name of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate (CID 7804080) is [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate.
What is the SMILES notation for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate?
The canonical SMILES for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate is C=CCc1ccc(OCC(=O)OCC(=O)Nc2c(C)cc(C)cc2Cl)c(OC)c1.
What is the InChIKey of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate?
The InChIKey is XIMTXOOVQAGXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO5/c1-5-6-16-7-8-18(19(11-16)27-4)28-13-21(26)29-12-20(25)24-22-15(3)9-14(2)10-17(22)23/h5,7-11H,1,6,12-13H2,2-4H3,(H,24,25).
What are the key properties of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate?
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate has a molecular weight of 417.89 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate is sourced from PubChem (CID 7804080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).