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

C23H19ClFNO7S — CID 10368978

IUPACmethyl 3-[3-chloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)Nc1cc(C)c(Oc2ccc(O)c(S(=O)(=O)c3ccc(F)cc3)c2)c(Cl)c1
InChIInChI=1S/C23H19ClFNO7S/c1-13-9-15(26-21(28)12-22(29)32-2)10-18(24)23(13)33-16-5-8-19(27)20(11-16)34(30,31)17-6-3-14(25)4-7-17/h3-11,27H,12H2,1-2H3,(H,26,28)
InChIKeyOBCARBJWBGIPBZ-UHFFFAOYSA-N
MW507.92 g/mol
LogP4.62
Rot. Bonds7

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

methyl 3-[3-chloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoate (PubChem CID 10368978) has the molecular formula C23H19ClFNO7S and a molecular weight of 507.92 g/mol. Its IUPAC name is methyl 3-[3-chloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[3-chloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoate
PubChem CID10368978
Molecular FormulaC23H19ClFNO7S
Molecular Weight507.92 g/mol
Exact Mass507.06
IUPAC Namemethyl 3-[3-chloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)Nc1cc(C)c(Oc2ccc(O)c(S(=O)(=O)c3ccc(F)cc3)c2)c(Cl)c1
InChIInChI=1S/C23H19ClFNO7S/c1-13-9-15(26-21(28)12-22(29)32-2)10-18(24)23(13)33-16-5-8-19(27)20(11-16)34(30,31)17-6-3-14(25)4-7-17/h3-11,27H,12H2,1-2H3,(H,26,28)
InChIKeyOBCARBJWBGIPBZ-UHFFFAOYSA-N
XLogP4.62
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.92
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-chloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoate?
The IUPAC name of methyl 3-[3-chloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoate (CID 10368978) is methyl 3-[3-chloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[3-chloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoate?
The canonical SMILES for methyl 3-[3-chloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoate is COC(=O)CC(=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]-3-oxopropanoate?
The InChIKey is OBCARBJWBGIPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFNO7S/c1-13-9-15(26-21(28)12-22(29)32-2)10-18(24)23(13)33-16-5-8-19(27)20(11-16)34(30,31)17-6-3-14(25)4-7-17/h3-11,27H,12H2,1-2H3,(H,26,28).
What are the key properties of methyl 3-[3-chloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoate?
methyl 3-[3-chloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoate has a molecular weight of 507.92 g/mol, XLogP of 4.62, 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]-3-oxopropanoate is sourced from PubChem (CID 10368978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).