ethyl 2-[4-[4-hydroxy-3-(2-methylpropanoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoacetate

C22H26N2O6 — CID 59041781

IUPACethyl 2-[4-[4-hydroxy-3-(2-methylpropanoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1cc(C)c(Oc2ccc(O)c(NC(=O)C(C)C)c2)c(C)c1
InChIInChI=1S/C22H26N2O6/c1-6-29-22(28)21(27)23-15-9-13(4)19(14(5)10-15)30-16-7-8-18(25)17(11-16)24-20(26)12(2)3/h7-12,25H,6H2,1-5H3,(H,23,27)(H,24,26)
InChIKeyDSVFUJRHGGRHEJ-UHFFFAOYSA-N
MW414.46 g/mol
LogP3.90
Rot. Bonds6

About ethyl 2-[4-[4-hydroxy-3-(2-methylpropanoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoacetate

ethyl 2-[4-[4-hydroxy-3-(2-methylpropanoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoacetate (PubChem CID 59041781) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is ethyl 2-[4-[4-hydroxy-3-(2-methylpropanoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-hydroxy-3-(2-methylpropanoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoacetate
PubChem CID59041781
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Nameethyl 2-[4-[4-hydroxy-3-(2-methylpropanoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1cc(C)c(Oc2ccc(O)c(NC(=O)C(C)C)c2)c(C)c1
InChIInChI=1S/C22H26N2O6/c1-6-29-22(28)21(27)23-15-9-13(4)19(14(5)10-15)30-16-7-8-18(25)17(11-16)24-20(26)12(2)3/h7-12,25H,6H2,1-5H3,(H,23,27)(H,24,26)
InChIKeyDSVFUJRHGGRHEJ-UHFFFAOYSA-N
XLogP3.90
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-[3-(cyclopropylsulfonylamino)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 10275556
ethyl 2-[4-[4-hydroxy-3-(pyridine-2-carbonylamino)phenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 59041638
ethyl 2-[4-[4-hydroxy-3-(3-phenylpropylcarbamoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 59041671
N-[5-(4-acetamido-2,6-dimethylphenoxy)-2-hydroxyphenyl]-2-propylpentanamide
CID 59041729
ethyl 2-[4-[4-hydroxy-3-(1-phenylpropylcarbamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 59041708
ethyl 2-[4-[3-[(N-acetylanilino)methyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 59041690
[2-[4-[4-hydroxy-3-(2-phenylpropanoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoethyl] acetate
CID 59041614
ethyl 2-[4-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 10119068
ethyl 2-[4-[2-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]phenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 54354262
ethyl 2-[4-[3-(cyclohexylsulfamoyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 54037129
ethyl 2-[4-[1-(2-ethoxy-2-oxoacetyl)-3-propan-2-ylindazol-5-yl]oxy-3,5-dimethylanilino]-2-oxoacetate
CID 21353738
N-[4-(3-cyclopentylsulfonyl-4-hydroxyphenoxy)-3,5-dimethylphenyl]-2-methylpropanamide
CID 141041179

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-hydroxy-3-(2-methylpropanoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoacetate?
The IUPAC name of ethyl 2-[4-[4-hydroxy-3-(2-methylpropanoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoacetate (CID 59041781) is ethyl 2-[4-[4-hydroxy-3-(2-methylpropanoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[4-[4-hydroxy-3-(2-methylpropanoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[4-[4-hydroxy-3-(2-methylpropanoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoacetate is CCOC(=O)C(=O)Nc1cc(C)c(Oc2ccc(O)c(NC(=O)C(C)C)c2)c(C)c1.
What is the InChIKey of ethyl 2-[4-[4-hydroxy-3-(2-methylpropanoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoacetate?
The InChIKey is DSVFUJRHGGRHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-6-29-22(28)21(27)23-15-9-13(4)19(14(5)10-15)30-16-7-8-18(25)17(11-16)24-20(26)12(2)3/h7-12,25H,6H2,1-5H3,(H,23,27)(H,24,26).
What are the key properties of ethyl 2-[4-[4-hydroxy-3-(2-methylpropanoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoacetate?
ethyl 2-[4-[4-hydroxy-3-(2-methylpropanoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoacetate has a molecular weight of 414.46 g/mol, XLogP of 3.90, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-hydroxy-3-(2-methylpropanoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoacetate is sourced from PubChem (CID 59041781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).