3-[3-chloro-4-[3-(2-cyclopentylacetyl)-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid

C23H24ClNO6 — CID 69259643

IUPAC3-[3-chloro-4-[3-(2-cyclopentylacetyl)-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid
SMILESCc1cc(NC(=O)CC(=O)O)cc(Cl)c1Oc1ccc(O)c(C(=O)CC2CCCC2)c1
InChIInChI=1S/C23H24ClNO6/c1-13-8-15(25-21(28)12-22(29)30)10-18(24)23(13)31-16-6-7-19(26)17(11-16)20(27)9-14-4-2-3-5-14/h6-8,10-11,14,26H,2-5,9,12H2,1H3,(H,25,28)(H,29,30)
InChIKeyYYTKDSWIBICCRS-UHFFFAOYSA-N
MW445.90 g/mol
LogP5.32
Rot. Bonds8

About 3-[3-chloro-4-[3-(2-cyclopentylacetyl)-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid

3-[3-chloro-4-[3-(2-cyclopentylacetyl)-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid (PubChem CID 69259643) has the molecular formula C23H24ClNO6 and a molecular weight of 445.90 g/mol. Its IUPAC name is 3-[3-chloro-4-[3-(2-cyclopentylacetyl)-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[3-chloro-4-[3-(2-cyclopentylacetyl)-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid
PubChem CID69259643
Molecular FormulaC23H24ClNO6
Molecular Weight445.90 g/mol
Exact Mass445.13
IUPAC Name3-[3-chloro-4-[3-(2-cyclopentylacetyl)-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid
SMILESCc1cc(NC(=O)CC(=O)O)cc(Cl)c1Oc1ccc(O)c(C(=O)CC2CCCC2)c1
InChIInChI=1S/C23H24ClNO6/c1-13-8-15(25-21(28)12-22(29)30)10-18(24)23(13)31-16-6-7-19(26)17(11-16)20(27)9-14-4-2-3-5-14/h6-8,10-11,14,26H,2-5,9,12H2,1H3,(H,25,28)(H,29,30)
InChIKeyYYTKDSWIBICCRS-UHFFFAOYSA-N
XLogP5.32
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.90
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3,5-dichloro-4-[3-[cyclooctyl(methyl)carbamoyl]-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid
CID 22344945
3-[3,5-dichloro-4-[3-(cyclopentylmethylsulfonyl)-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid
CID 69261317
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
3-[3,5-dichloro-4-[3-(cyclohexylsulfamoyl)-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid
CID 22344955
2-[3-chloro-4-[3-[ethyl(methyl)carbamoyl]-4-hydroxyphenoxy]-5-methylanilino]-2-oxoacetic acid
CID 18614082
3-[4-[3-(cyclobutylmethylsulfonyl)-4-hydroxyphenoxy]-3-methylanilino]-3-oxopropanoic acid
CID 69259534
2-[3-chloro-4-[4-hydroxy-3-(phenoxymethyl)phenoxy]-5-methylanilino]-2-oxoacetic acid
CID 18614172
3-[3-chloro-4-[3-(2,4-dimethylpentan-3-ylcarbamoyl)-2-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid
CID 69259478
2-[3-chloro-4-[3-[ethyl(methyl)sulfamoyl]-4-hydroxyphenoxy]-5-methylanilino]-2-oxoacetic acid
CID 18614129
3-[4-[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoic acid
CID 70023305
3-[4-[3-[cyclobutyl(methyl)carbamoyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-methyl-3-oxopropanoic acid
CID 22344981

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[3-(2-cyclopentylacetyl)-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid?
The IUPAC name of 3-[3-chloro-4-[3-(2-cyclopentylacetyl)-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid (CID 69259643) is 3-[3-chloro-4-[3-(2-cyclopentylacetyl)-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[3-chloro-4-[3-(2-cyclopentylacetyl)-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid?
The canonical SMILES for 3-[3-chloro-4-[3-(2-cyclopentylacetyl)-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid is Cc1cc(NC(=O)CC(=O)O)cc(Cl)c1Oc1ccc(O)c(C(=O)CC2CCCC2)c1.
What is the InChIKey of 3-[3-chloro-4-[3-(2-cyclopentylacetyl)-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid?
The InChIKey is YYTKDSWIBICCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO6/c1-13-8-15(25-21(28)12-22(29)30)10-18(24)23(13)31-16-6-7-19(26)17(11-16)20(27)9-14-4-2-3-5-14/h6-8,10-11,14,26H,2-5,9,12H2,1H3,(H,25,28)(H,29,30).
What are the key properties of 3-[3-chloro-4-[3-(2-cyclopentylacetyl)-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid?
3-[3-chloro-4-[3-(2-cyclopentylacetyl)-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid has a molecular weight of 445.90 g/mol, XLogP of 5.32, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[3-(2-cyclopentylacetyl)-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid is sourced from PubChem (CID 69259643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).