ethyl 2-acetyl-5-(4-ethoxyphenyl)-5-phenylsulfanylpentanoate

C23H28O4S — CID 57478250

IUPACethyl 2-acetyl-5-(4-ethoxyphenyl)-5-phenylsulfanylpentanoate
SMILESCCOC(=O)C(CCC(Sc1ccccc1)c1ccc(OCC)cc1)C(C)=O
InChIInChI=1S/C23H28O4S/c1-4-26-19-13-11-18(12-14-19)22(28-20-9-7-6-8-10-20)16-15-21(17(3)24)23(25)27-5-2/h6-14,21-22H,4-5,15-16H2,1-3H3
InChIKeyWWULBEQCFHCQAR-UHFFFAOYSA-N
MW400.54 g/mol
LogP5.47
Rot. Bonds11

About ethyl 2-acetyl-5-(4-ethoxyphenyl)-5-phenylsulfanylpentanoate

ethyl 2-acetyl-5-(4-ethoxyphenyl)-5-phenylsulfanylpentanoate (PubChem CID 57478250) has the molecular formula C23H28O4S and a molecular weight of 400.54 g/mol. Its IUPAC name is ethyl 2-acetyl-5-(4-ethoxyphenyl)-5-phenylsulfanylpentanoate.

Molecular Properties

Compound Nameethyl 2-acetyl-5-(4-ethoxyphenyl)-5-phenylsulfanylpentanoate
PubChem CID57478250
Molecular FormulaC23H28O4S
Molecular Weight400.54 g/mol
Exact Mass400.17
IUPAC Nameethyl 2-acetyl-5-(4-ethoxyphenyl)-5-phenylsulfanylpentanoate
SMILESCCOC(=O)C(CCC(Sc1ccccc1)c1ccc(OCC)cc1)C(C)=O
InChIInChI=1S/C23H28O4S/c1-4-26-19-13-11-18(12-14-19)22(28-20-9-7-6-8-10-20)16-15-21(17(3)24)23(25)27-5-2/h6-14,21-22H,4-5,15-16H2,1-3H3
InChIKeyWWULBEQCFHCQAR-UHFFFAOYSA-N
XLogP5.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.54
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-acetyl-5-(4-ethoxyphenyl)-5-phenylsulfanylpentanoate?
The IUPAC name of ethyl 2-acetyl-5-(4-ethoxyphenyl)-5-phenylsulfanylpentanoate (CID 57478250) is ethyl 2-acetyl-5-(4-ethoxyphenyl)-5-phenylsulfanylpentanoate.
What is the SMILES notation for ethyl 2-acetyl-5-(4-ethoxyphenyl)-5-phenylsulfanylpentanoate?
The canonical SMILES for ethyl 2-acetyl-5-(4-ethoxyphenyl)-5-phenylsulfanylpentanoate is CCOC(=O)C(CCC(Sc1ccccc1)c1ccc(OCC)cc1)C(C)=O.
What is the InChIKey of ethyl 2-acetyl-5-(4-ethoxyphenyl)-5-phenylsulfanylpentanoate?
The InChIKey is WWULBEQCFHCQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O4S/c1-4-26-19-13-11-18(12-14-19)22(28-20-9-7-6-8-10-20)16-15-21(17(3)24)23(25)27-5-2/h6-14,21-22H,4-5,15-16H2,1-3H3.
What are the key properties of ethyl 2-acetyl-5-(4-ethoxyphenyl)-5-phenylsulfanylpentanoate?
ethyl 2-acetyl-5-(4-ethoxyphenyl)-5-phenylsulfanylpentanoate has a molecular weight of 400.54 g/mol, XLogP of 5.47, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-5-(4-ethoxyphenyl)-5-phenylsulfanylpentanoate is sourced from PubChem (CID 57478250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).