ethyl 2-[4-[[3-(4-cyanophenyl)-2-hydroxy-5-oxoimidazolidin-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate

C25H29N3O5 — CID 170066376

IUPACethyl 2-[4-[[3-(4-cyanophenyl)-2-hydroxy-5-oxoimidazolidin-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1c(C)cc(CN2C(=O)CN(c3ccc(C#N)cc3)C2O)cc1C
InChIInChI=1S/C25H29N3O5/c1-6-32-23(30)25(4,5)33-22-16(2)11-19(12-17(22)3)14-28-21(29)15-27(24(28)31)20-9-7-18(13-26)8-10-20/h7-12,24,31H,6,14-15H2,1-5H3
InChIKeyOYTAUCYYKLPRQF-UHFFFAOYSA-N
MW451.52 g/mol
LogP3.02
Rot. Bonds7

About ethyl 2-[4-[[3-(4-cyanophenyl)-2-hydroxy-5-oxoimidazolidin-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate

ethyl 2-[4-[[3-(4-cyanophenyl)-2-hydroxy-5-oxoimidazolidin-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate (PubChem CID 170066376) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is ethyl 2-[4-[[3-(4-cyanophenyl)-2-hydroxy-5-oxoimidazolidin-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[[3-(4-cyanophenyl)-2-hydroxy-5-oxoimidazolidin-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate
PubChem CID170066376
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Nameethyl 2-[4-[[3-(4-cyanophenyl)-2-hydroxy-5-oxoimidazolidin-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1c(C)cc(CN2C(=O)CN(c3ccc(C#N)cc3)C2O)cc1C
InChIInChI=1S/C25H29N3O5/c1-6-32-23(30)25(4,5)33-22-16(2)11-19(12-17(22)3)14-28-21(29)15-27(24(28)31)20-9-7-18(13-26)8-10-20/h7-12,24,31H,6,14-15H2,1-5H3
InChIKeyOYTAUCYYKLPRQF-UHFFFAOYSA-N
XLogP3.02
TPSA103.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[3-(4-cyanophenyl)-2-hydroxy-5-oxoimidazolidin-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-[[3-(4-cyanophenyl)-2-hydroxy-5-oxoimidazolidin-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate (CID 170066376) is ethyl 2-[4-[[3-(4-cyanophenyl)-2-hydroxy-5-oxoimidazolidin-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[[3-(4-cyanophenyl)-2-hydroxy-5-oxoimidazolidin-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[[3-(4-cyanophenyl)-2-hydroxy-5-oxoimidazolidin-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1c(C)cc(CN2C(=O)CN(c3ccc(C#N)cc3)C2O)cc1C.
What is the InChIKey of ethyl 2-[4-[[3-(4-cyanophenyl)-2-hydroxy-5-oxoimidazolidin-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate?
The InChIKey is OYTAUCYYKLPRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-6-32-23(30)25(4,5)33-22-16(2)11-19(12-17(22)3)14-28-21(29)15-27(24(28)31)20-9-7-18(13-26)8-10-20/h7-12,24,31H,6,14-15H2,1-5H3.
What are the key properties of ethyl 2-[4-[[3-(4-cyanophenyl)-2-hydroxy-5-oxoimidazolidin-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate?
ethyl 2-[4-[[3-(4-cyanophenyl)-2-hydroxy-5-oxoimidazolidin-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate has a molecular weight of 451.52 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[3-(4-cyanophenyl)-2-hydroxy-5-oxoimidazolidin-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate is sourced from PubChem (CID 170066376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).