4-[3-oxo-4-[4-(5-phenylpentylsulfanyl)phenoxy]butyl]benzoic acid

C28H30O4S — CID 11123432

IUPAC4-[3-oxo-4-[4-(5-phenylpentylsulfanyl)phenoxy]butyl]benzoic acid
SMILESO=C(CCc1ccc(C(=O)O)cc1)COc1ccc(SCCCCCc2ccccc2)cc1
InChIInChI=1S/C28H30O4S/c29-25(15-12-23-10-13-24(14-11-23)28(30)31)21-32-26-16-18-27(19-17-26)33-20-6-2-5-9-22-7-3-1-4-8-22/h1,3-4,7-8,10-11,13-14,16-19H,2,5-6,9,12,15,20-21H2,(H,30,31)
InChIKeyXGJXPBFFXMCSKN-UHFFFAOYSA-N
MW462.61 g/mol
LogP6.47
Rot. Bonds14

About 4-[3-oxo-4-[4-(5-phenylpentylsulfanyl)phenoxy]butyl]benzoic acid

4-[3-oxo-4-[4-(5-phenylpentylsulfanyl)phenoxy]butyl]benzoic acid (PubChem CID 11123432) has the molecular formula C28H30O4S and a molecular weight of 462.61 g/mol. Its IUPAC name is 4-[3-oxo-4-[4-(5-phenylpentylsulfanyl)phenoxy]butyl]benzoic acid.

Molecular Properties

Compound Name4-[3-oxo-4-[4-(5-phenylpentylsulfanyl)phenoxy]butyl]benzoic acid
PubChem CID11123432
Molecular FormulaC28H30O4S
Molecular Weight462.61 g/mol
Exact Mass462.19
IUPAC Name4-[3-oxo-4-[4-(5-phenylpentylsulfanyl)phenoxy]butyl]benzoic acid
SMILESO=C(CCc1ccc(C(=O)O)cc1)COc1ccc(SCCCCCc2ccccc2)cc1
InChIInChI=1S/C28H30O4S/c29-25(15-12-23-10-13-24(14-11-23)28(30)31)21-32-26-16-18-27(19-17-26)33-20-6-2-5-9-22-7-3-1-4-8-22/h1,3-4,7-8,10-11,13-14,16-19H,2,5-6,9,12,15,20-21H2,(H,30,31)
InChIKeyXGJXPBFFXMCSKN-UHFFFAOYSA-N
XLogP6.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.61
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-[3-oxo-4-[4-(5-phenylpentylsulfanyl)phenoxy]butyl]benzoic acid?
The IUPAC name of 4-[3-oxo-4-[4-(5-phenylpentylsulfanyl)phenoxy]butyl]benzoic acid (CID 11123432) is 4-[3-oxo-4-[4-(5-phenylpentylsulfanyl)phenoxy]butyl]benzoic acid.
What is the SMILES notation for 4-[3-oxo-4-[4-(5-phenylpentylsulfanyl)phenoxy]butyl]benzoic acid?
The canonical SMILES for 4-[3-oxo-4-[4-(5-phenylpentylsulfanyl)phenoxy]butyl]benzoic acid is O=C(CCc1ccc(C(=O)O)cc1)COc1ccc(SCCCCCc2ccccc2)cc1.
What is the InChIKey of 4-[3-oxo-4-[4-(5-phenylpentylsulfanyl)phenoxy]butyl]benzoic acid?
The InChIKey is XGJXPBFFXMCSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O4S/c29-25(15-12-23-10-13-24(14-11-23)28(30)31)21-32-26-16-18-27(19-17-26)33-20-6-2-5-9-22-7-3-1-4-8-22/h1,3-4,7-8,10-11,13-14,16-19H,2,5-6,9,12,15,20-21H2,(H,30,31).
What are the key properties of 4-[3-oxo-4-[4-(5-phenylpentylsulfanyl)phenoxy]butyl]benzoic acid?
4-[3-oxo-4-[4-(5-phenylpentylsulfanyl)phenoxy]butyl]benzoic acid has a molecular weight of 462.61 g/mol, XLogP of 6.47, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-oxo-4-[4-(5-phenylpentylsulfanyl)phenoxy]butyl]benzoic acid is sourced from PubChem (CID 11123432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).