ethyl 3-[3-chloro-4-[3-(cyclobutylmethylsulfonyl)-2-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoate

C23H26ClNO7S — CID 69258795

IUPACethyl 3-[3-chloro-4-[3-(cyclobutylmethylsulfonyl)-2-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1cc(C)c(Oc2cccc(S(=O)(=O)CC3CCC3)c2O)c(Cl)c1
InChIInChI=1S/C23H26ClNO7S/c1-3-31-21(27)12-20(26)25-16-10-14(2)23(17(24)11-16)32-18-8-5-9-19(22(18)28)33(29,30)13-15-6-4-7-15/h5,8-11,15,28H,3-4,6-7,12-13H2,1-2H3,(H,25,26)
InChIKeyPTAUAWDIKAFASR-UHFFFAOYSA-N
MW495.98 g/mol
LogP4.61
Rot. Bonds9

About ethyl 3-[3-chloro-4-[3-(cyclobutylmethylsulfonyl)-2-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoate

ethyl 3-[3-chloro-4-[3-(cyclobutylmethylsulfonyl)-2-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoate (PubChem CID 69258795) has the molecular formula C23H26ClNO7S and a molecular weight of 495.98 g/mol. Its IUPAC name is ethyl 3-[3-chloro-4-[3-(cyclobutylmethylsulfonyl)-2-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[3-chloro-4-[3-(cyclobutylmethylsulfonyl)-2-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoate
PubChem CID69258795
Molecular FormulaC23H26ClNO7S
Molecular Weight495.98 g/mol
Exact Mass495.11
IUPAC Nameethyl 3-[3-chloro-4-[3-(cyclobutylmethylsulfonyl)-2-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1cc(C)c(Oc2cccc(S(=O)(=O)CC3CCC3)c2O)c(Cl)c1
InChIInChI=1S/C23H26ClNO7S/c1-3-31-21(27)12-20(26)25-16-10-14(2)23(17(24)11-16)32-18-8-5-9-19(22(18)28)33(29,30)13-15-6-4-7-15/h5,8-11,15,28H,3-4,6-7,12-13H2,1-2H3,(H,25,26)
InChIKeyPTAUAWDIKAFASR-UHFFFAOYSA-N
XLogP4.61
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.98
LogP ≤ 54.61
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 ethyl 3-[3-chloro-4-[3-(cyclobutylmethylsulfonyl)-2-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[3-chloro-4-[3-(cyclobutylmethylsulfonyl)-2-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoate (CID 69258795) is ethyl 3-[3-chloro-4-[3-(cyclobutylmethylsulfonyl)-2-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[3-chloro-4-[3-(cyclobutylmethylsulfonyl)-2-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[3-chloro-4-[3-(cyclobutylmethylsulfonyl)-2-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoate is CCOC(=O)CC(=O)Nc1cc(C)c(Oc2cccc(S(=O)(=O)CC3CCC3)c2O)c(Cl)c1.
What is the InChIKey of ethyl 3-[3-chloro-4-[3-(cyclobutylmethylsulfonyl)-2-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoate?
The InChIKey is PTAUAWDIKAFASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClNO7S/c1-3-31-21(27)12-20(26)25-16-10-14(2)23(17(24)11-16)32-18-8-5-9-19(22(18)28)33(29,30)13-15-6-4-7-15/h5,8-11,15,28H,3-4,6-7,12-13H2,1-2H3,(H,25,26).
What are the key properties of ethyl 3-[3-chloro-4-[3-(cyclobutylmethylsulfonyl)-2-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoate?
ethyl 3-[3-chloro-4-[3-(cyclobutylmethylsulfonyl)-2-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoate has a molecular weight of 495.98 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-chloro-4-[3-(cyclobutylmethylsulfonyl)-2-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoate is sourced from PubChem (CID 69258795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).