ethyl 4-[5-(4-methylsulfanylphenyl)-5-oxopentoxy]benzoate

C21H24O4S — CID 513080

IUPACethyl 4-[5-(4-methylsulfanylphenyl)-5-oxopentoxy]benzoate
SMILESCCOC(=O)c1ccc(OCCCCC(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C21H24O4S/c1-3-24-21(23)17-7-11-18(12-8-17)25-15-5-4-6-20(22)16-9-13-19(26-2)14-10-16/h7-14H,3-6,15H2,1-2H3
InChIKeyVQQAGJRWZZPIDA-UHFFFAOYSA-N
MW372.49 g/mol
LogP5.02
Rot. Bonds10

About ethyl 4-[5-(4-methylsulfanylphenyl)-5-oxopentoxy]benzoate

ethyl 4-[5-(4-methylsulfanylphenyl)-5-oxopentoxy]benzoate (PubChem CID 513080) has the molecular formula C21H24O4S and a molecular weight of 372.49 g/mol. Its IUPAC name is ethyl 4-[5-(4-methylsulfanylphenyl)-5-oxopentoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-(4-methylsulfanylphenyl)-5-oxopentoxy]benzoate
PubChem CID513080
Molecular FormulaC21H24O4S
Molecular Weight372.49 g/mol
Exact Mass372.14
IUPAC Nameethyl 4-[5-(4-methylsulfanylphenyl)-5-oxopentoxy]benzoate
SMILESCCOC(=O)c1ccc(OCCCCC(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C21H24O4S/c1-3-24-21(23)17-7-11-18(12-8-17)25-15-5-4-6-20(22)16-9-13-19(26-2)14-10-16/h7-14H,3-6,15H2,1-2H3
InChIKeyVQQAGJRWZZPIDA-UHFFFAOYSA-N
XLogP5.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.49
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(4-methylsulfanylphenyl)-5-oxopentoxy]benzoate?
The IUPAC name of ethyl 4-[5-(4-methylsulfanylphenyl)-5-oxopentoxy]benzoate (CID 513080) is ethyl 4-[5-(4-methylsulfanylphenyl)-5-oxopentoxy]benzoate.
What is the SMILES notation for ethyl 4-[5-(4-methylsulfanylphenyl)-5-oxopentoxy]benzoate?
The canonical SMILES for ethyl 4-[5-(4-methylsulfanylphenyl)-5-oxopentoxy]benzoate is CCOC(=O)c1ccc(OCCCCC(=O)c2ccc(SC)cc2)cc1.
What is the InChIKey of ethyl 4-[5-(4-methylsulfanylphenyl)-5-oxopentoxy]benzoate?
The InChIKey is VQQAGJRWZZPIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4S/c1-3-24-21(23)17-7-11-18(12-8-17)25-15-5-4-6-20(22)16-9-13-19(26-2)14-10-16/h7-14H,3-6,15H2,1-2H3.
What are the key properties of ethyl 4-[5-(4-methylsulfanylphenyl)-5-oxopentoxy]benzoate?
ethyl 4-[5-(4-methylsulfanylphenyl)-5-oxopentoxy]benzoate has a molecular weight of 372.49 g/mol, XLogP of 5.02, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(4-methylsulfanylphenyl)-5-oxopentoxy]benzoate is sourced from PubChem (CID 513080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).