3-[3-chloro-4-[3-[(4-fluorophenyl)methylsulfonyl]-4-hydroxyphenoxy]-5-methylanilino]-2-methyl-3-oxopropanoic acid

C24H21ClFNO7S — CID 10165018

IUPAC3-[3-chloro-4-[3-[(4-fluorophenyl)methylsulfonyl]-4-hydroxyphenoxy]-5-methylanilino]-2-methyl-3-oxopropanoic acid
SMILESCc1cc(NC(=O)C(C)C(=O)O)cc(Cl)c1Oc1ccc(O)c(S(=O)(=O)Cc2ccc(F)cc2)c1
InChIInChI=1S/C24H21ClFNO7S/c1-13-9-17(27-23(29)14(2)24(30)31)10-19(25)22(13)34-18-7-8-20(28)21(11-18)35(32,33)12-15-3-5-16(26)6-4-15/h3-11,14,28H,12H2,1-2H3,(H,27,29)(H,30,31)
InChIKeyBXPHNRHQMYFFFG-UHFFFAOYSA-N
MW521.95 g/mol
LogP4.92
Rot. Bonds8

About 3-[3-chloro-4-[3-[(4-fluorophenyl)methylsulfonyl]-4-hydroxyphenoxy]-5-methylanilino]-2-methyl-3-oxopropanoic acid

3-[3-chloro-4-[3-[(4-fluorophenyl)methylsulfonyl]-4-hydroxyphenoxy]-5-methylanilino]-2-methyl-3-oxopropanoic acid (PubChem CID 10165018) has the molecular formula C24H21ClFNO7S and a molecular weight of 521.95 g/mol. Its IUPAC name is 3-[3-chloro-4-[3-[(4-fluorophenyl)methylsulfonyl]-4-hydroxyphenoxy]-5-methylanilino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[3-chloro-4-[3-[(4-fluorophenyl)methylsulfonyl]-4-hydroxyphenoxy]-5-methylanilino]-2-methyl-3-oxopropanoic acid
PubChem CID10165018
Molecular FormulaC24H21ClFNO7S
Molecular Weight521.95 g/mol
Exact Mass521.07
IUPAC Name3-[3-chloro-4-[3-[(4-fluorophenyl)methylsulfonyl]-4-hydroxyphenoxy]-5-methylanilino]-2-methyl-3-oxopropanoic acid
SMILESCc1cc(NC(=O)C(C)C(=O)O)cc(Cl)c1Oc1ccc(O)c(S(=O)(=O)Cc2ccc(F)cc2)c1
InChIInChI=1S/C24H21ClFNO7S/c1-13-9-17(27-23(29)14(2)24(30)31)10-19(25)22(13)34-18-7-8-20(28)21(11-18)35(32,33)12-15-3-5-16(26)6-4-15/h3-11,14,28H,12H2,1-2H3,(H,27,29)(H,30,31)
InChIKeyBXPHNRHQMYFFFG-UHFFFAOYSA-N
XLogP4.92
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.95
LogP ≤ 54.92
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

ethyl 2-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-2-oxoacetate
CID 10165295
2-[3-chloro-4-[3-[ethyl(methyl)sulfamoyl]-4-hydroxyphenoxy]-5-methylanilino]-2-oxoacetic acid
CID 18614129
methyl 3-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-3-oxopropanoate
CID 11756696
N-[4-(3-cyclopentylsulfonyl-4-hydroxyphenoxy)-3,5-dimethylphenyl]-2-methylpropanamide
CID 141041179
2-[3-chloro-4-[4-hydroxy-3-[methyl(propyl)sulfamoyl]phenoxy]-5-methylanilino]-2-oxoacetic acid
CID 18614196
2-cyclopropylidene-2-[4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-3,5-dimethylanilino]-N-propan-2-ylacetamide
CID 142018534
3-[4-[3-[cyclobutyl(methyl)carbamoyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-methyl-3-oxopropanoic acid
CID 22344981
2-[4-[4-hydroxy-3-(propan-2-ylsulfamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetic acid
CID 10159244
3-[3,5-dichloro-4-[3-(cyclopentylmethylsulfonyl)-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid
CID 69261317
4-[2-chloro-6-methyl-4-(2H-tetrazol-5-ylamino)phenoxy]-2-(cyclohexylmethylsulfonyl)phenol
CID 10227534
2-[4-(4-fluorophenoxy)-3,5-dimethylanilino]-2-oxoacetic acid
CID 18614062
2-[3-chloro-4-[4-hydroxy-3-(phenoxymethyl)phenoxy]-5-methylanilino]-2-oxoacetic acid
CID 18614172

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[3-[(4-fluorophenyl)methylsulfonyl]-4-hydroxyphenoxy]-5-methylanilino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[3-chloro-4-[3-[(4-fluorophenyl)methylsulfonyl]-4-hydroxyphenoxy]-5-methylanilino]-2-methyl-3-oxopropanoic acid (CID 10165018) is 3-[3-chloro-4-[3-[(4-fluorophenyl)methylsulfonyl]-4-hydroxyphenoxy]-5-methylanilino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[3-chloro-4-[3-[(4-fluorophenyl)methylsulfonyl]-4-hydroxyphenoxy]-5-methylanilino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[3-chloro-4-[3-[(4-fluorophenyl)methylsulfonyl]-4-hydroxyphenoxy]-5-methylanilino]-2-methyl-3-oxopropanoic acid is Cc1cc(NC(=O)C(C)C(=O)O)cc(Cl)c1Oc1ccc(O)c(S(=O)(=O)Cc2ccc(F)cc2)c1.
What is the InChIKey of 3-[3-chloro-4-[3-[(4-fluorophenyl)methylsulfonyl]-4-hydroxyphenoxy]-5-methylanilino]-2-methyl-3-oxopropanoic acid?
The InChIKey is BXPHNRHQMYFFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFNO7S/c1-13-9-17(27-23(29)14(2)24(30)31)10-19(25)22(13)34-18-7-8-20(28)21(11-18)35(32,33)12-15-3-5-16(26)6-4-15/h3-11,14,28H,12H2,1-2H3,(H,27,29)(H,30,31).
What are the key properties of 3-[3-chloro-4-[3-[(4-fluorophenyl)methylsulfonyl]-4-hydroxyphenoxy]-5-methylanilino]-2-methyl-3-oxopropanoic acid?
3-[3-chloro-4-[3-[(4-fluorophenyl)methylsulfonyl]-4-hydroxyphenoxy]-5-methylanilino]-2-methyl-3-oxopropanoic acid has a molecular weight of 521.95 g/mol, XLogP of 4.92, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[3-[(4-fluorophenyl)methylsulfonyl]-4-hydroxyphenoxy]-5-methylanilino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 10165018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).