3-[3,5-dichloro-4-[3-(cyclopentylmethylsulfonyl)-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid

C21H21Cl2NO7S — CID 69261317

IUPAC3-[3,5-dichloro-4-[3-(cyclopentylmethylsulfonyl)-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(S(=O)(=O)CC3CCCC3)c2)c(Cl)c1
InChIInChI=1S/C21H21Cl2NO7S/c22-15-7-13(24-19(26)10-20(27)28)8-16(23)21(15)31-14-5-6-17(25)18(9-14)32(29,30)11-12-3-1-2-4-12/h5-9,12,25H,1-4,10-11H2,(H,24,26)(H,27,28)
InChIKeyRYHCRWJLXNIQDU-UHFFFAOYSA-N
MW502.37 g/mol
LogP4.87
Rot. Bonds8

About 3-[3,5-dichloro-4-[3-(cyclopentylmethylsulfonyl)-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid

3-[3,5-dichloro-4-[3-(cyclopentylmethylsulfonyl)-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid (PubChem CID 69261317) has the molecular formula C21H21Cl2NO7S and a molecular weight of 502.37 g/mol. Its IUPAC name is 3-[3,5-dichloro-4-[3-(cyclopentylmethylsulfonyl)-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[3,5-dichloro-4-[3-(cyclopentylmethylsulfonyl)-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid
PubChem CID69261317
Molecular FormulaC21H21Cl2NO7S
Molecular Weight502.37 g/mol
Exact Mass501.04
IUPAC Name3-[3,5-dichloro-4-[3-(cyclopentylmethylsulfonyl)-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(S(=O)(=O)CC3CCCC3)c2)c(Cl)c1
InChIInChI=1S/C21H21Cl2NO7S/c22-15-7-13(24-19(26)10-20(27)28)8-16(23)21(15)31-14-5-6-17(25)18(9-14)32(29,30)11-12-3-1-2-4-12/h5-9,12,25H,1-4,10-11H2,(H,24,26)(H,27,28)
InChIKeyRYHCRWJLXNIQDU-UHFFFAOYSA-N
XLogP4.87
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.37
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3-Chloro-4-(3-(cyclobutylmethylsulfonyl)-4-hydroxyphenoxy)-5-methylphenylamino)-3-oxopropanoic acid
CID 10276774
3-[3-Chloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid
CID 10117457
2-[3,5-Dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-2-oxoacetic acid
CID 10228765
Ethyl 3-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-3-oxopropanoate
CID 10256802
Methyl 3-[3-chloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoate
CID 10368978
2-[3,5-Dichloro-4-[3-[(4-fluorophenyl)methylsulfonyl]-4-hydroxyphenoxy]anilino]-2-oxoacetic acid
CID 11756210
Methyl 3-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-3-oxopropanoate
CID 11756696
3-[3-Chloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-5-methylanilino]-2-methyl-3-oxopropanoic acid
CID 12114189
3-[3,5-Dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-2-methyl-3-oxopropanoic acid
CID 12114190
3-[3,5-Dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid
CID 22344855
3-[3,5-Dichloro-4-[3-[(4-fluorophenyl)sulfamoyl]-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid
CID 22344975
Methyl 3-[3-chloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-5-methylanilino]-2-methyl-3-oxopropanoate
CID 67104448

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dichloro-4-[3-(cyclopentylmethylsulfonyl)-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid?
The IUPAC name of 3-[3,5-dichloro-4-[3-(cyclopentylmethylsulfonyl)-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid (CID 69261317) is 3-[3,5-dichloro-4-[3-(cyclopentylmethylsulfonyl)-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[3,5-dichloro-4-[3-(cyclopentylmethylsulfonyl)-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid?
The canonical SMILES for 3-[3,5-dichloro-4-[3-(cyclopentylmethylsulfonyl)-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid is O=C(O)CC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(S(=O)(=O)CC3CCCC3)c2)c(Cl)c1.
What is the InChIKey of 3-[3,5-dichloro-4-[3-(cyclopentylmethylsulfonyl)-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid?
The InChIKey is RYHCRWJLXNIQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2NO7S/c22-15-7-13(24-19(26)10-20(27)28)8-16(23)21(15)31-14-5-6-17(25)18(9-14)32(29,30)11-12-3-1-2-4-12/h5-9,12,25H,1-4,10-11H2,(H,24,26)(H,27,28).
What are the key properties of 3-[3,5-dichloro-4-[3-(cyclopentylmethylsulfonyl)-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid?
3-[3,5-dichloro-4-[3-(cyclopentylmethylsulfonyl)-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid has a molecular weight of 502.37 g/mol, XLogP of 4.87, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dichloro-4-[3-(cyclopentylmethylsulfonyl)-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid is sourced from PubChem (CID 69261317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).