3-[4-[3-(2,4-dichlorophenyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoic acid

C23H19Cl2NO5 — CID 22344938

IUPAC3-[4-[3-(2,4-dichlorophenyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoic acid
SMILESCc1cc(NC(=O)CC(=O)O)cc(C)c1Oc1ccc(O)c(-c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C23H19Cl2NO5/c1-12-7-15(26-21(28)11-22(29)30)8-13(2)23(12)31-16-4-6-20(27)18(10-16)17-5-3-14(24)9-19(17)25/h3-10,27H,11H2,1-2H3,(H,26,28)(H,29,30)
InChIKeyYCACHAIJPMCJAB-UHFFFAOYSA-N
MW460.31 g/mol
LogP6.19
Rot. Bonds6

About 3-[4-[3-(2,4-dichlorophenyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoic acid

3-[4-[3-(2,4-dichlorophenyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoic acid (PubChem CID 22344938) has the molecular formula C23H19Cl2NO5 and a molecular weight of 460.31 g/mol. Its IUPAC name is 3-[4-[3-(2,4-dichlorophenyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[4-[3-(2,4-dichlorophenyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoic acid
PubChem CID22344938
Molecular FormulaC23H19Cl2NO5
Molecular Weight460.31 g/mol
Exact Mass459.06
IUPAC Name3-[4-[3-(2,4-dichlorophenyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoic acid
SMILESCc1cc(NC(=O)CC(=O)O)cc(C)c1Oc1ccc(O)c(-c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C23H19Cl2NO5/c1-12-7-15(26-21(28)11-22(29)30)8-13(2)23(12)31-16-4-6-20(27)18(10-16)17-5-3-14(24)9-19(17)25/h3-10,27H,11H2,1-2H3,(H,26,28)(H,29,30)
InChIKeyYCACHAIJPMCJAB-UHFFFAOYSA-N
XLogP6.19
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.31
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-[4-hydroxy-3-(4-methylphenyl)phenoxy]-3,5-dimethylanilino]-3-oxopropanoate
CID 69260442
3-[3-chloro-4-[3-(2-cyclopentylacetyl)-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid
CID 69259643
3-[4-[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoic acid
CID 70023305
3-[3,5-dichloro-4-[3-[cyclooctyl(methyl)carbamoyl]-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid
CID 22344945
2-[[7-[3-(2-chlorophenyl)-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid
CID 58885615
methyl 3-[4-[3-(2-cyclopentylethyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoate
CID 69258335
2-acetamido-N-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]acetamide
CID 142200859
2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylanilino]-2-oxoacetic acid
CID 19030095
2-[3-chloro-4-[4-hydroxy-3-(phenoxymethyl)phenoxy]-5-methylanilino]-2-oxoacetic acid
CID 18614172
[2-[4-[4-hydroxy-3-(2-phenylpropanoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoethyl] acetate
CID 59041614
2-(2,4-dichlorophenyl)-4-methylphenol
CID 83130752
3-[3,5-dichloro-4-[3-(cyclopentylmethylsulfonyl)-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid
CID 69261317

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(2,4-dichlorophenyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoic acid?
The IUPAC name of 3-[4-[3-(2,4-dichlorophenyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoic acid (CID 22344938) is 3-[4-[3-(2,4-dichlorophenyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[4-[3-(2,4-dichlorophenyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoic acid?
The canonical SMILES for 3-[4-[3-(2,4-dichlorophenyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoic acid is Cc1cc(NC(=O)CC(=O)O)cc(C)c1Oc1ccc(O)c(-c2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 3-[4-[3-(2,4-dichlorophenyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoic acid?
The InChIKey is YCACHAIJPMCJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2NO5/c1-12-7-15(26-21(28)11-22(29)30)8-13(2)23(12)31-16-4-6-20(27)18(10-16)17-5-3-14(24)9-19(17)25/h3-10,27H,11H2,1-2H3,(H,26,28)(H,29,30).
What are the key properties of 3-[4-[3-(2,4-dichlorophenyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoic acid?
3-[4-[3-(2,4-dichlorophenyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoic acid has a molecular weight of 460.31 g/mol, XLogP of 6.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(2,4-dichlorophenyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoic acid is sourced from PubChem (CID 22344938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).