4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-4-hydroxybutanoic acid

C24H30O6S — CID 19884750

IUPAC4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-4-hydroxybutanoic acid
SMILESCCCc1c(OCCCSc2ccc(C(O)CCC(=O)O)cc2)ccc(C(C)=O)c1O
InChIInChI=1S/C24H30O6S/c1-3-5-20-22(12-10-19(16(2)25)24(20)29)30-14-4-15-31-18-8-6-17(7-9-18)21(26)11-13-23(27)28/h6-10,12,21,26,29H,3-5,11,13-15H2,1-2H3,(H,27,28)
InChIKeyLGDHGTZZLKRIKO-UHFFFAOYSA-N
MW446.57 g/mol
LogP5.01
Rot. Bonds13

About 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-4-hydroxybutanoic acid

4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-4-hydroxybutanoic acid (PubChem CID 19884750) has the molecular formula C24H30O6S and a molecular weight of 446.57 g/mol. Its IUPAC name is 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-4-hydroxybutanoic acid
PubChem CID19884750
Molecular FormulaC24H30O6S
Molecular Weight446.57 g/mol
Exact Mass446.18
IUPAC Name4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-4-hydroxybutanoic acid
SMILESCCCc1c(OCCCSc2ccc(C(O)CCC(=O)O)cc2)ccc(C(C)=O)c1O
InChIInChI=1S/C24H30O6S/c1-3-5-20-22(12-10-19(16(2)25)24(20)29)30-14-4-15-31-18-8-6-17(7-9-18)21(26)11-13-23(27)28/h6-10,12,21,26,29H,3-5,11,13-15H2,1-2H3,(H,27,28)
InChIKeyLGDHGTZZLKRIKO-UHFFFAOYSA-N
XLogP5.01
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-4-hydroxybutanoic acid?
The IUPAC name of 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-4-hydroxybutanoic acid (CID 19884750) is 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-4-hydroxybutanoic acid.
What is the SMILES notation for 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-4-hydroxybutanoic acid?
The canonical SMILES for 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-4-hydroxybutanoic acid is CCCc1c(OCCCSc2ccc(C(O)CCC(=O)O)cc2)ccc(C(C)=O)c1O.
What is the InChIKey of 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-4-hydroxybutanoic acid?
The InChIKey is LGDHGTZZLKRIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O6S/c1-3-5-20-22(12-10-19(16(2)25)24(20)29)30-14-4-15-31-18-8-6-17(7-9-18)21(26)11-13-23(27)28/h6-10,12,21,26,29H,3-5,11,13-15H2,1-2H3,(H,27,28).
What are the key properties of 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-4-hydroxybutanoic acid?
4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-4-hydroxybutanoic acid has a molecular weight of 446.57 g/mol, XLogP of 5.01, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-4-hydroxybutanoic acid is sourced from PubChem (CID 19884750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).