methyl 2-[4-(4-methoxy-3-propan-2-ylphenoxy)-3,5-dimethylanilino]-2-oxoacetate

C21H25NO5 — CID 10451861

IUPACmethyl 2-[4-(4-methoxy-3-propan-2-ylphenoxy)-3,5-dimethylanilino]-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1cc(C)c(Oc2ccc(OC)c(C(C)C)c2)c(C)c1
InChIInChI=1S/C21H25NO5/c1-12(2)17-11-16(7-8-18(17)25-5)27-19-13(3)9-15(10-14(19)4)22-20(23)21(24)26-6/h7-12H,1-6H3,(H,22,23)
InChIKeyATYBXSKDTHKVEM-UHFFFAOYSA-N
MW371.43 g/mol
LogP4.34
Rot. Bonds5

About methyl 2-[4-(4-methoxy-3-propan-2-ylphenoxy)-3,5-dimethylanilino]-2-oxoacetate

methyl 2-[4-(4-methoxy-3-propan-2-ylphenoxy)-3,5-dimethylanilino]-2-oxoacetate (PubChem CID 10451861) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is methyl 2-[4-(4-methoxy-3-propan-2-ylphenoxy)-3,5-dimethylanilino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[4-(4-methoxy-3-propan-2-ylphenoxy)-3,5-dimethylanilino]-2-oxoacetate
PubChem CID10451861
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Namemethyl 2-[4-(4-methoxy-3-propan-2-ylphenoxy)-3,5-dimethylanilino]-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1cc(C)c(Oc2ccc(OC)c(C(C)C)c2)c(C)c1
InChIInChI=1S/C21H25NO5/c1-12(2)17-11-16(7-8-18(17)25-5)27-19-13(3)9-15(10-14(19)4)22-20(23)21(24)26-6/h7-12H,1-6H3,(H,22,23)
InChIKeyATYBXSKDTHKVEM-UHFFFAOYSA-N
XLogP4.34
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[4-(4-methoxy-3-propan-2-ylphenoxy)-3,5-dimethylanilino]-2-oxoacetate with MolForge

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Related Compounds

Axitirome
CID 166559
Cgs-23425
CID 9874938
2-[4-[(7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]-3,5-dimethylanilino]-2-oxoacetic acid
CID 9819350
Cgs 26214
CID 133077
N-[4-(4-Hydroxy-3-isopropyl-phenoxy)-3,5-diiodo-phenyl]-oxalamic acid
CID 9872716
N-[4-(4-Hydroxy-3-isopropyl-phenoxy)-3,5-dimethyl-phenyl]-oxalamic acid ethyl ester
CID 9929348
N-[4-(4-Hydroxy-3-isopropyl-phenoxy)-3,5-dimethyl-phenyl]-oxalamide
CID 9949928
N-{4-[3-(4-Chloro-benzyl)-4-hydroxy-phenoxy]-3,5-dimethyl-phenyl}-oxalamic acid
CID 10093938
[4-(4-Hydroxy-3-isopropyl-phenoxy)-3,5-diiodo-phenylamino]-acetic acid
CID 10460284
2-[4-(3-Ethyl-4-hydroxyphenoxy)-3,5-dimethylanilino]-2-oxoacetic acid
CID 19030093
Benzyl 2-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylanilino]-2-oxoacetate
CID 9910728
2-[4-[4-Hydroxy-3-[3-(trifluoromethyl)phenyl]phenoxy]-3,5-dimethylanilino]-2-oxoacetic acid
CID 44290489

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-methoxy-3-propan-2-ylphenoxy)-3,5-dimethylanilino]-2-oxoacetate?
The IUPAC name of methyl 2-[4-(4-methoxy-3-propan-2-ylphenoxy)-3,5-dimethylanilino]-2-oxoacetate (CID 10451861) is methyl 2-[4-(4-methoxy-3-propan-2-ylphenoxy)-3,5-dimethylanilino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[4-(4-methoxy-3-propan-2-ylphenoxy)-3,5-dimethylanilino]-2-oxoacetate?
The canonical SMILES for methyl 2-[4-(4-methoxy-3-propan-2-ylphenoxy)-3,5-dimethylanilino]-2-oxoacetate is COC(=O)C(=O)Nc1cc(C)c(Oc2ccc(OC)c(C(C)C)c2)c(C)c1.
What is the InChIKey of methyl 2-[4-(4-methoxy-3-propan-2-ylphenoxy)-3,5-dimethylanilino]-2-oxoacetate?
The InChIKey is ATYBXSKDTHKVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-12(2)17-11-16(7-8-18(17)25-5)27-19-13(3)9-15(10-14(19)4)22-20(23)21(24)26-6/h7-12H,1-6H3,(H,22,23).
What are the key properties of methyl 2-[4-(4-methoxy-3-propan-2-ylphenoxy)-3,5-dimethylanilino]-2-oxoacetate?
methyl 2-[4-(4-methoxy-3-propan-2-ylphenoxy)-3,5-dimethylanilino]-2-oxoacetate has a molecular weight of 371.43 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-methoxy-3-propan-2-ylphenoxy)-3,5-dimethylanilino]-2-oxoacetate is sourced from PubChem (CID 10451861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).