methyl 3-[3-chloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-5-methylanilino]-2-methyl-3-oxopropanoate

C24H21ClFNO7S — CID 67104448

IUPACmethyl 3-[3-chloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-5-methylanilino]-2-methyl-3-oxopropanoate
SMILESCOC(=O)C(C)C(=O)Nc1cc(C)c(Oc2ccc(O)c(S(=O)(=O)c3ccc(F)cc3)c2)c(Cl)c1
InChIInChI=1S/C24H21ClFNO7S/c1-13-10-16(27-23(29)14(2)24(30)33-3)11-19(25)22(13)34-17-6-9-20(28)21(12-17)35(31,32)18-7-4-15(26)5-8-18/h4-12,14,28H,1-3H3,(H,27,29)
InChIKeyOKLITAWPWWVQMA-UHFFFAOYSA-N
MW521.95 g/mol
LogP4.87
Rot. Bonds7

About methyl 3-[3-chloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-5-methylanilino]-2-methyl-3-oxopropanoate

methyl 3-[3-chloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-5-methylanilino]-2-methyl-3-oxopropanoate (PubChem CID 67104448) has the molecular formula C24H21ClFNO7S and a molecular weight of 521.95 g/mol. Its IUPAC name is methyl 3-[3-chloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-5-methylanilino]-2-methyl-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[3-chloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-5-methylanilino]-2-methyl-3-oxopropanoate
PubChem CID67104448
Molecular FormulaC24H21ClFNO7S
Molecular Weight521.95 g/mol
Exact Mass521.07
IUPAC Namemethyl 3-[3-chloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-5-methylanilino]-2-methyl-3-oxopropanoate
SMILESCOC(=O)C(C)C(=O)Nc1cc(C)c(Oc2ccc(O)c(S(=O)(=O)c3ccc(F)cc3)c2)c(Cl)c1
InChIInChI=1S/C24H21ClFNO7S/c1-13-10-16(27-23(29)14(2)24(30)33-3)11-19(25)22(13)34-17-6-9-20(28)21(12-17)35(31,32)18-7-4-15(26)5-8-18/h4-12,14,28H,1-3H3,(H,27,29)
InChIKeyOKLITAWPWWVQMA-UHFFFAOYSA-N
XLogP4.87
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.95
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[3-chloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-5-methylanilino]-2-methyl-3-oxopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-chloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-5-methylanilino]-2-methyl-3-oxopropanoate?
The IUPAC name of methyl 3-[3-chloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-5-methylanilino]-2-methyl-3-oxopropanoate (CID 67104448) is methyl 3-[3-chloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-5-methylanilino]-2-methyl-3-oxopropanoate.
What is the SMILES notation for methyl 3-[3-chloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-5-methylanilino]-2-methyl-3-oxopropanoate?
The canonical SMILES for methyl 3-[3-chloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-5-methylanilino]-2-methyl-3-oxopropanoate is COC(=O)C(C)C(=O)Nc1cc(C)c(Oc2ccc(O)c(S(=O)(=O)c3ccc(F)cc3)c2)c(Cl)c1.
What is the InChIKey of methyl 3-[3-chloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-5-methylanilino]-2-methyl-3-oxopropanoate?
The InChIKey is OKLITAWPWWVQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFNO7S/c1-13-10-16(27-23(29)14(2)24(30)33-3)11-19(25)22(13)34-17-6-9-20(28)21(12-17)35(31,32)18-7-4-15(26)5-8-18/h4-12,14,28H,1-3H3,(H,27,29).
What are the key properties of methyl 3-[3-chloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-5-methylanilino]-2-methyl-3-oxopropanoate?
methyl 3-[3-chloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-5-methylanilino]-2-methyl-3-oxopropanoate has a molecular weight of 521.95 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-chloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-5-methylanilino]-2-methyl-3-oxopropanoate is sourced from PubChem (CID 67104448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).