3-[4-[3-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylpropoxy]phenyl]propanoic acid

C23H28O5S — CID 70500994

IUPAC3-[4-[3-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylpropoxy]phenyl]propanoic acid
SMILESCCCc1c(SCCCOc2ccc(CCC(=O)O)cc2)ccc(C(C)=O)c1O
InChIInChI=1S/C23H28O5S/c1-3-5-20-21(12-11-19(16(2)24)23(20)27)29-15-4-14-28-18-9-6-17(7-10-18)8-13-22(25)26/h6-7,9-12,27H,3-5,8,13-15H2,1-2H3,(H,25,26)
InChIKeyHLDNINUOEVWDPM-UHFFFAOYSA-N
MW416.54 g/mol
LogP5.13
Rot. Bonds12

About 3-[4-[3-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylpropoxy]phenyl]propanoic acid

3-[4-[3-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylpropoxy]phenyl]propanoic acid (PubChem CID 70500994) has the molecular formula C23H28O5S and a molecular weight of 416.54 g/mol. Its IUPAC name is 3-[4-[3-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylpropoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylpropoxy]phenyl]propanoic acid
PubChem CID70500994
Molecular FormulaC23H28O5S
Molecular Weight416.54 g/mol
Exact Mass416.17
IUPAC Name3-[4-[3-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylpropoxy]phenyl]propanoic acid
SMILESCCCc1c(SCCCOc2ccc(CCC(=O)O)cc2)ccc(C(C)=O)c1O
InChIInChI=1S/C23H28O5S/c1-3-5-20-21(12-11-19(16(2)24)23(20)27)29-15-4-14-28-18-9-6-17(7-10-18)8-13-22(25)26/h6-7,9-12,27H,3-5,8,13-15H2,1-2H3,(H,25,26)
InChIKeyHLDNINUOEVWDPM-UHFFFAOYSA-N
XLogP5.13
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.54
LogP ≤ 55.13
H-Bond Donors ≤ 52
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 3-[4-[3-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylpropoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[3-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylpropoxy]phenyl]propanoic acid (CID 70500994) is 3-[4-[3-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylpropoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylpropoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylpropoxy]phenyl]propanoic acid is CCCc1c(SCCCOc2ccc(CCC(=O)O)cc2)ccc(C(C)=O)c1O.
What is the InChIKey of 3-[4-[3-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylpropoxy]phenyl]propanoic acid?
The InChIKey is HLDNINUOEVWDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O5S/c1-3-5-20-21(12-11-19(16(2)24)23(20)27)29-15-4-14-28-18-9-6-17(7-10-18)8-13-22(25)26/h6-7,9-12,27H,3-5,8,13-15H2,1-2H3,(H,25,26).
What are the key properties of 3-[4-[3-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylpropoxy]phenyl]propanoic acid?
3-[4-[3-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylpropoxy]phenyl]propanoic acid has a molecular weight of 416.54 g/mol, XLogP of 5.13, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylpropoxy]phenyl]propanoic acid is sourced from PubChem (CID 70500994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).