methyl 3-[4-[4-hydroxy-3-(4-methylphenyl)phenoxy]-3,5-dimethylanilino]-3-oxopropanoate

C25H25NO5 — CID 69260442

IUPACmethyl 3-[4-[4-hydroxy-3-(4-methylphenyl)phenoxy]-3,5-dimethylanilino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)Nc1cc(C)c(Oc2ccc(O)c(-c3ccc(C)cc3)c2)c(C)c1
InChIInChI=1S/C25H25NO5/c1-15-5-7-18(8-6-15)21-13-20(9-10-22(21)27)31-25-16(2)11-19(12-17(25)3)26-23(28)14-24(29)30-4/h5-13,27H,14H2,1-4H3,(H,26,28)
InChIKeyVLUCTZJUICFNJP-UHFFFAOYSA-N
MW419.48 g/mol
LogP5.28
Rot. Bonds6

About methyl 3-[4-[4-hydroxy-3-(4-methylphenyl)phenoxy]-3,5-dimethylanilino]-3-oxopropanoate

methyl 3-[4-[4-hydroxy-3-(4-methylphenyl)phenoxy]-3,5-dimethylanilino]-3-oxopropanoate (PubChem CID 69260442) has the molecular formula C25H25NO5 and a molecular weight of 419.48 g/mol. Its IUPAC name is methyl 3-[4-[4-hydroxy-3-(4-methylphenyl)phenoxy]-3,5-dimethylanilino]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[4-[4-hydroxy-3-(4-methylphenyl)phenoxy]-3,5-dimethylanilino]-3-oxopropanoate
PubChem CID69260442
Molecular FormulaC25H25NO5
Molecular Weight419.48 g/mol
Exact Mass419.17
IUPAC Namemethyl 3-[4-[4-hydroxy-3-(4-methylphenyl)phenoxy]-3,5-dimethylanilino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)Nc1cc(C)c(Oc2ccc(O)c(-c3ccc(C)cc3)c2)c(C)c1
InChIInChI=1S/C25H25NO5/c1-15-5-7-18(8-6-15)21-13-20(9-10-22(21)27)31-25-16(2)11-19(12-17(25)3)26-23(28)14-24(29)30-4/h5-13,27H,14H2,1-4H3,(H,26,28)
InChIKeyVLUCTZJUICFNJP-UHFFFAOYSA-N
XLogP5.28
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.48
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 3-[4-[4-hydroxy-3-(4-methylphenyl)phenoxy]-3,5-dimethylanilino]-3-oxopropanoate with MolForge

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Related Compounds

methyl 3-[4-[3-(2-cyclopentylethyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoate
CID 69258335
3-[4-[3-(2,4-dichlorophenyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoic acid
CID 22344938
methyl 3-(4-methoxy-3,5-dimethylanilino)-3-oxopropanoate
CID 115174171
2-acetamido-N-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]acetamide
CID 142200859
methyl 3-(2-hydroxy-5-methylanilino)-3-oxopropanoate
CID 53375446
formaldehyde;N-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]acetamide;methanol
CID 143340424
3-[4-[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoic acid
CID 70023305
2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylanilino]-2-oxoacetic acid
CID 19030095
N-[5-[4-(ethylamino)-2,6-dimethylphenoxy]-2-hydroxyphenyl]-2-methoxyacetamide
CID 91042264
N-[4-[3-[4-(carbamoylamino)phenyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]acetamide
CID 154601791
1-(3,5-dimethylphenyl)-3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]urea
CID 10112746
methyl 3-[4-[3-(butylsulfamoyl)-4-hydroxyphenoxy]-3,5-dichloroanilino]-3-oxopropanoate
CID 142657581

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[4-hydroxy-3-(4-methylphenyl)phenoxy]-3,5-dimethylanilino]-3-oxopropanoate?
The IUPAC name of methyl 3-[4-[4-hydroxy-3-(4-methylphenyl)phenoxy]-3,5-dimethylanilino]-3-oxopropanoate (CID 69260442) is methyl 3-[4-[4-hydroxy-3-(4-methylphenyl)phenoxy]-3,5-dimethylanilino]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[4-[4-hydroxy-3-(4-methylphenyl)phenoxy]-3,5-dimethylanilino]-3-oxopropanoate?
The canonical SMILES for methyl 3-[4-[4-hydroxy-3-(4-methylphenyl)phenoxy]-3,5-dimethylanilino]-3-oxopropanoate is COC(=O)CC(=O)Nc1cc(C)c(Oc2ccc(O)c(-c3ccc(C)cc3)c2)c(C)c1.
What is the InChIKey of methyl 3-[4-[4-hydroxy-3-(4-methylphenyl)phenoxy]-3,5-dimethylanilino]-3-oxopropanoate?
The InChIKey is VLUCTZJUICFNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO5/c1-15-5-7-18(8-6-15)21-13-20(9-10-22(21)27)31-25-16(2)11-19(12-17(25)3)26-23(28)14-24(29)30-4/h5-13,27H,14H2,1-4H3,(H,26,28).
What are the key properties of methyl 3-[4-[4-hydroxy-3-(4-methylphenyl)phenoxy]-3,5-dimethylanilino]-3-oxopropanoate?
methyl 3-[4-[4-hydroxy-3-(4-methylphenyl)phenoxy]-3,5-dimethylanilino]-3-oxopropanoate has a molecular weight of 419.48 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[4-hydroxy-3-(4-methylphenyl)phenoxy]-3,5-dimethylanilino]-3-oxopropanoate is sourced from PubChem (CID 69260442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).