ethyl 2-[4-[4-hydroxy-3-(1-phenylpropylcarbamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetate

C28H30N2O6 — CID 59041708

IUPACethyl 2-[4-[4-hydroxy-3-(1-phenylpropylcarbamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1cc(C)c(Oc2ccc(O)c(C(=O)NC(CC)c3ccccc3)c2)c(C)c1
InChIInChI=1S/C28H30N2O6/c1-5-23(19-10-8-7-9-11-19)30-26(32)22-16-21(12-13-24(22)31)36-25-17(3)14-20(15-18(25)4)29-27(33)28(34)35-6-2/h7-16,23,31H,5-6H2,1-4H3,(H,29,33)(H,30,32)
InChIKeyWISCXGGTVUYQOR-UHFFFAOYSA-N
MW490.56 g/mol
LogP5.18
Rot. Bonds8

About ethyl 2-[4-[4-hydroxy-3-(1-phenylpropylcarbamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetate

ethyl 2-[4-[4-hydroxy-3-(1-phenylpropylcarbamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetate (PubChem CID 59041708) has the molecular formula C28H30N2O6 and a molecular weight of 490.56 g/mol. Its IUPAC name is ethyl 2-[4-[4-hydroxy-3-(1-phenylpropylcarbamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-hydroxy-3-(1-phenylpropylcarbamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetate
PubChem CID59041708
Molecular FormulaC28H30N2O6
Molecular Weight490.56 g/mol
Exact Mass490.21
IUPAC Nameethyl 2-[4-[4-hydroxy-3-(1-phenylpropylcarbamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1cc(C)c(Oc2ccc(O)c(C(=O)NC(CC)c3ccccc3)c2)c(C)c1
InChIInChI=1S/C28H30N2O6/c1-5-23(19-10-8-7-9-11-19)30-26(32)22-16-21(12-13-24(22)31)36-25-17(3)14-20(15-18(25)4)29-27(33)28(34)35-6-2/h7-16,23,31H,5-6H2,1-4H3,(H,29,33)(H,30,32)
InChIKeyWISCXGGTVUYQOR-UHFFFAOYSA-N
XLogP5.18
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[4-hydroxy-3-(pyridine-2-carbonylamino)phenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 59041638
ethyl 2-[4-[3-[(N-acetylanilino)methyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 59041690
ethyl 2-[4-[4-hydroxy-3-(3-phenylpropylcarbamoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 59041671
2,5-dihydroxy-N-(1-phenylpropyl)benzamide
CID 107722884
ethyl 2-[4-[3-(cyclopropylsulfonylamino)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 10275556
ethyl 2-[4-[2-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]phenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 54354262
ethyl 2-[4-[3-[[benzyl-[3-methoxy-2-(methoxymethyl)-2-methylpropyl]amino]methyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 59041743
2-[4-[3-(2-bicyclo[2.2.1]heptanylcarbamoyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid
CID 18614239
ethyl 2-[4-[3-[[benzyl(oxolan-2-ylmethyl)amino]methyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 59041833
[2-[4-[4-hydroxy-3-(2-phenylpropanoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoethyl] acetate
CID 59041614
2-[3-chloro-4-[3-[ethyl(methyl)carbamoyl]-4-hydroxyphenoxy]-5-methylanilino]-2-oxoacetic acid
CID 18614082

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-hydroxy-3-(1-phenylpropylcarbamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetate?
The IUPAC name of ethyl 2-[4-[4-hydroxy-3-(1-phenylpropylcarbamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetate (CID 59041708) is ethyl 2-[4-[4-hydroxy-3-(1-phenylpropylcarbamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[4-[4-hydroxy-3-(1-phenylpropylcarbamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[4-[4-hydroxy-3-(1-phenylpropylcarbamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetate is CCOC(=O)C(=O)Nc1cc(C)c(Oc2ccc(O)c(C(=O)NC(CC)c3ccccc3)c2)c(C)c1.
What is the InChIKey of ethyl 2-[4-[4-hydroxy-3-(1-phenylpropylcarbamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetate?
The InChIKey is WISCXGGTVUYQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O6/c1-5-23(19-10-8-7-9-11-19)30-26(32)22-16-21(12-13-24(22)31)36-25-17(3)14-20(15-18(25)4)29-27(33)28(34)35-6-2/h7-16,23,31H,5-6H2,1-4H3,(H,29,33)(H,30,32).
What are the key properties of ethyl 2-[4-[4-hydroxy-3-(1-phenylpropylcarbamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetate?
ethyl 2-[4-[4-hydroxy-3-(1-phenylpropylcarbamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetate has a molecular weight of 490.56 g/mol, XLogP of 5.18, 8 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-(1-phenylpropylcarbamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetate is sourced from PubChem (CID 59041708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).