ethyl 2-(2-methylpropanoylsulfanyl)-4-oxo-4-(4-phenoxyphenyl)butanoate

C22H24O5S — CID 13459926

IUPACethyl 2-(2-methylpropanoylsulfanyl)-4-oxo-4-(4-phenoxyphenyl)butanoate
SMILESCCOC(=O)C(CC(=O)c1ccc(Oc2ccccc2)cc1)SC(=O)C(C)C
InChIInChI=1S/C22H24O5S/c1-4-26-21(24)20(28-22(25)15(2)3)14-19(23)16-10-12-18(13-11-16)27-17-8-6-5-7-9-17/h5-13,15,20H,4,14H2,1-3H3
InChIKeyPCNGTYDGVOBETE-UHFFFAOYSA-N
MW400.50 g/mol
LogP4.90
Rot. Bonds9

About ethyl 2-(2-methylpropanoylsulfanyl)-4-oxo-4-(4-phenoxyphenyl)butanoate

ethyl 2-(2-methylpropanoylsulfanyl)-4-oxo-4-(4-phenoxyphenyl)butanoate (PubChem CID 13459926) has the molecular formula C22H24O5S and a molecular weight of 400.50 g/mol. Its IUPAC name is ethyl 2-(2-methylpropanoylsulfanyl)-4-oxo-4-(4-phenoxyphenyl)butanoate.

Molecular Properties

Compound Nameethyl 2-(2-methylpropanoylsulfanyl)-4-oxo-4-(4-phenoxyphenyl)butanoate
PubChem CID13459926
Molecular FormulaC22H24O5S
Molecular Weight400.50 g/mol
Exact Mass400.13
IUPAC Nameethyl 2-(2-methylpropanoylsulfanyl)-4-oxo-4-(4-phenoxyphenyl)butanoate
SMILESCCOC(=O)C(CC(=O)c1ccc(Oc2ccccc2)cc1)SC(=O)C(C)C
InChIInChI=1S/C22H24O5S/c1-4-26-21(24)20(28-22(25)15(2)3)14-19(23)16-10-12-18(13-11-16)27-17-8-6-5-7-9-17/h5-13,15,20H,4,14H2,1-3H3
InChIKeyPCNGTYDGVOBETE-UHFFFAOYSA-N
XLogP4.90
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-ethylsulfanyl-4-oxo-4-(4-phenoxyphenyl)butanoate
CID 13459906
2-acetylsulfanyl-4-oxo-4-(4-phenoxyphenyl)butanoic acid
CID 13276500
ethyl 2-(4-chlorophenyl)sulfanyl-4-oxo-4-phenylbutanoate
CID 10337847
2-(4-ethylphenyl)-1-(4-phenoxyphenyl)ethanone
CID 158282990
ethyl 2-fluoro-2-(4-phenoxyphenoxy)acetate
CID 79361865
anisole;ethyl 2-methylpropanoate
CID 177064087
2-fluoro-1-(4-phenoxyphenyl)ethanone
CID 141218544
oxalic acid;1-(4-phenoxyphenyl)-2-(propan-2-ylamino)ethanone
CID 19597477
1-[4-(4-phenylphenoxy)phenyl]propan-1-one
CID 18364107
diethyl 2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedioate
CID 97304069
3-methoxy-1-(4-phenoxyphenyl)propan-1-one
CID 82051058
ethyl 2-(2-methylpropanoylsulfanyl)propanoate
CID 122588373

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methylpropanoylsulfanyl)-4-oxo-4-(4-phenoxyphenyl)butanoate?
The IUPAC name of ethyl 2-(2-methylpropanoylsulfanyl)-4-oxo-4-(4-phenoxyphenyl)butanoate (CID 13459926) is ethyl 2-(2-methylpropanoylsulfanyl)-4-oxo-4-(4-phenoxyphenyl)butanoate.
What is the SMILES notation for ethyl 2-(2-methylpropanoylsulfanyl)-4-oxo-4-(4-phenoxyphenyl)butanoate?
The canonical SMILES for ethyl 2-(2-methylpropanoylsulfanyl)-4-oxo-4-(4-phenoxyphenyl)butanoate is CCOC(=O)C(CC(=O)c1ccc(Oc2ccccc2)cc1)SC(=O)C(C)C.
What is the InChIKey of ethyl 2-(2-methylpropanoylsulfanyl)-4-oxo-4-(4-phenoxyphenyl)butanoate?
The InChIKey is PCNGTYDGVOBETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O5S/c1-4-26-21(24)20(28-22(25)15(2)3)14-19(23)16-10-12-18(13-11-16)27-17-8-6-5-7-9-17/h5-13,15,20H,4,14H2,1-3H3.
What are the key properties of ethyl 2-(2-methylpropanoylsulfanyl)-4-oxo-4-(4-phenoxyphenyl)butanoate?
ethyl 2-(2-methylpropanoylsulfanyl)-4-oxo-4-(4-phenoxyphenyl)butanoate has a molecular weight of 400.50 g/mol, XLogP of 4.90, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methylpropanoylsulfanyl)-4-oxo-4-(4-phenoxyphenyl)butanoate is sourced from PubChem (CID 13459926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).