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

C24H23N3O6 — CID 59041638

IUPACethyl 2-[4-[4-hydroxy-3-(pyridine-2-carbonylamino)phenoxy]-3,5-dimethylanilino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1cc(C)c(Oc2ccc(O)c(NC(=O)c3ccccn3)c2)c(C)c1
InChIInChI=1S/C24H23N3O6/c1-4-32-24(31)23(30)26-16-11-14(2)21(15(3)12-16)33-17-8-9-20(28)19(13-17)27-22(29)18-7-5-6-10-25-18/h5-13,28H,4H2,1-3H3,(H,26,30)(H,27,29)
InChIKeyVURDZVKACNLRIQ-UHFFFAOYSA-N
MW449.46 g/mol
LogP3.95
Rot. Bonds6

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

ethyl 2-[4-[4-hydroxy-3-(pyridine-2-carbonylamino)phenoxy]-3,5-dimethylanilino]-2-oxoacetate (PubChem CID 59041638) has the molecular formula C24H23N3O6 and a molecular weight of 449.46 g/mol. Its IUPAC name is ethyl 2-[4-[4-hydroxy-3-(pyridine-2-carbonylamino)phenoxy]-3,5-dimethylanilino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-hydroxy-3-(pyridine-2-carbonylamino)phenoxy]-3,5-dimethylanilino]-2-oxoacetate
PubChem CID59041638
Molecular FormulaC24H23N3O6
Molecular Weight449.46 g/mol
Exact Mass449.16
IUPAC Nameethyl 2-[4-[4-hydroxy-3-(pyridine-2-carbonylamino)phenoxy]-3,5-dimethylanilino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1cc(C)c(Oc2ccc(O)c(NC(=O)c3ccccn3)c2)c(C)c1
InChIInChI=1S/C24H23N3O6/c1-4-32-24(31)23(30)26-16-11-14(2)21(15(3)12-16)33-17-8-9-20(28)19(13-17)27-22(29)18-7-5-6-10-25-18/h5-13,28H,4H2,1-3H3,(H,26,30)(H,27,29)
InChIKeyVURDZVKACNLRIQ-UHFFFAOYSA-N
XLogP3.95
TPSA126.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[4-hydroxy-3-(2-methylpropanoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 59041781
ethyl 2-[4-[3-(cyclopropylsulfonylamino)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 10275556
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
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-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 10119068
N-[5-(4-acetamido-2,6-dimethylphenoxy)-2-hydroxyphenyl]-2-propylpentanamide
CID 59041729
ethyl 2-[4-[3-[[benzyl(oxolan-2-ylmethyl)amino]methyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 59041833
ethyl 2-(2,5-dihydroxyanilino)-2-oxoacetate
CID 12803557
N-[4-[3-[(4-tert-butylbenzoyl)amino]-4-hydroxyphenoxy]-3,5-dimethylphenyl]thiophene-2-carboxamide
CID 59041827
ethyl 2-[4-[1-(2-ethoxy-2-oxoacetyl)-3-propan-2-ylindazol-5-yl]oxy-3,5-dimethylanilino]-2-oxoacetate
CID 21353738

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-hydroxy-3-(pyridine-2-carbonylamino)phenoxy]-3,5-dimethylanilino]-2-oxoacetate?
The IUPAC name of ethyl 2-[4-[4-hydroxy-3-(pyridine-2-carbonylamino)phenoxy]-3,5-dimethylanilino]-2-oxoacetate (CID 59041638) is ethyl 2-[4-[4-hydroxy-3-(pyridine-2-carbonylamino)phenoxy]-3,5-dimethylanilino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[4-[4-hydroxy-3-(pyridine-2-carbonylamino)phenoxy]-3,5-dimethylanilino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[4-[4-hydroxy-3-(pyridine-2-carbonylamino)phenoxy]-3,5-dimethylanilino]-2-oxoacetate is CCOC(=O)C(=O)Nc1cc(C)c(Oc2ccc(O)c(NC(=O)c3ccccn3)c2)c(C)c1.
What is the InChIKey of ethyl 2-[4-[4-hydroxy-3-(pyridine-2-carbonylamino)phenoxy]-3,5-dimethylanilino]-2-oxoacetate?
The InChIKey is VURDZVKACNLRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O6/c1-4-32-24(31)23(30)26-16-11-14(2)21(15(3)12-16)33-17-8-9-20(28)19(13-17)27-22(29)18-7-5-6-10-25-18/h5-13,28H,4H2,1-3H3,(H,26,30)(H,27,29).
What are the key properties of ethyl 2-[4-[4-hydroxy-3-(pyridine-2-carbonylamino)phenoxy]-3,5-dimethylanilino]-2-oxoacetate?
ethyl 2-[4-[4-hydroxy-3-(pyridine-2-carbonylamino)phenoxy]-3,5-dimethylanilino]-2-oxoacetate has a molecular weight of 449.46 g/mol, XLogP of 3.95, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-hydroxy-3-(pyridine-2-carbonylamino)phenoxy]-3,5-dimethylanilino]-2-oxoacetate is sourced from PubChem (CID 59041638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).