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

C22H26O5S — CID 19361970

IUPAC2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]acetic acid
SMILESCCCc1c(OCCCSc2ccc(CC(=O)O)cc2)ccc(C(C)=O)c1O
InChIInChI=1S/C22H26O5S/c1-3-5-19-20(11-10-18(15(2)23)22(19)26)27-12-4-13-28-17-8-6-16(7-9-17)14-21(24)25/h6-11,26H,3-5,12-14H2,1-2H3,(H,24,25)
InChIKeyGRUMSVXBWHMLNV-UHFFFAOYSA-N
MW402.51 g/mol
LogP4.74
Rot. Bonds11

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

2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]acetic acid (PubChem CID 19361970) has the molecular formula C22H26O5S and a molecular weight of 402.51 g/mol. Its IUPAC name is 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]acetic acid
PubChem CID19361970
Molecular FormulaC22H26O5S
Molecular Weight402.51 g/mol
Exact Mass402.15
IUPAC Name2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]acetic acid
SMILESCCCc1c(OCCCSc2ccc(CC(=O)O)cc2)ccc(C(C)=O)c1O
InChIInChI=1S/C22H26O5S/c1-3-5-19-20(11-10-18(15(2)23)22(19)26)27-12-4-13-28-17-8-6-16(7-9-17)14-21(24)25/h6-11,26H,3-5,12-14H2,1-2H3,(H,24,25)
InChIKeyGRUMSVXBWHMLNV-UHFFFAOYSA-N
XLogP4.74
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 54.74
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 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]acetic acid (CID 19361970) is 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]acetic acid is CCCc1c(OCCCSc2ccc(CC(=O)O)cc2)ccc(C(C)=O)c1O.
What is the InChIKey of 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]acetic acid?
The InChIKey is GRUMSVXBWHMLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O5S/c1-3-5-19-20(11-10-18(15(2)23)22(19)26)27-12-4-13-28-17-8-6-16(7-9-17)14-21(24)25/h6-11,26H,3-5,12-14H2,1-2H3,(H,24,25).
What are the key properties of 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]acetic acid?
2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]acetic acid has a molecular weight of 402.51 g/mol, XLogP of 4.74, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]acetic acid is sourced from PubChem (CID 19361970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).