3-[1-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid

C33H40O6S — CID 19382494

IUPAC3-[1-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid
SMILESCCCc1c(OCCCOc2ccc(C(CCCc3ccccc3)SCCC(=O)O)cc2)ccc(C(C)=O)c1O
InChIInChI=1S/C33H40O6S/c1-3-9-29-30(19-18-28(24(2)34)33(29)37)39-22-8-21-38-27-16-14-26(15-17-27)31(40-23-20-32(35)36)13-7-12-25-10-5-4-6-11-25/h4-6,10-11,14-19,31,37H,3,7-9,12-13,20-23H2,1-2H3,(H,35,36)
InChIKeyPJIRMAZBXQLONL-UHFFFAOYSA-N
MW564.74 g/mol
LogP7.67
Rot. Bonds18

About 3-[1-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid

3-[1-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid (PubChem CID 19382494) has the molecular formula C33H40O6S and a molecular weight of 564.74 g/mol. Its IUPAC name is 3-[1-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[1-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid
PubChem CID19382494
Molecular FormulaC33H40O6S
Molecular Weight564.74 g/mol
Exact Mass564.25
IUPAC Name3-[1-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid
SMILESCCCc1c(OCCCOc2ccc(C(CCCc3ccccc3)SCCC(=O)O)cc2)ccc(C(C)=O)c1O
InChIInChI=1S/C33H40O6S/c1-3-9-29-30(19-18-28(24(2)34)33(29)37)39-22-8-21-38-27-16-14-26(15-17-27)31(40-23-20-32(35)36)13-7-12-25-10-5-4-6-11-25/h4-6,10-11,14-19,31,37H,3,7-9,12-13,20-23H2,1-2H3,(H,35,36)
InChIKeyPJIRMAZBXQLONL-UHFFFAOYSA-N
XLogP7.67
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.74
LogP ≤ 57.67
H-Bond Donors ≤ 52
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 3-[1-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid?
The IUPAC name of 3-[1-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid (CID 19382494) is 3-[1-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[1-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[1-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid is CCCc1c(OCCCOc2ccc(C(CCCc3ccccc3)SCCC(=O)O)cc2)ccc(C(C)=O)c1O.
What is the InChIKey of 3-[1-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid?
The InChIKey is PJIRMAZBXQLONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40O6S/c1-3-9-29-30(19-18-28(24(2)34)33(29)37)39-22-8-21-38-27-16-14-26(15-17-27)31(40-23-20-32(35)36)13-7-12-25-10-5-4-6-11-25/h4-6,10-11,14-19,31,37H,3,7-9,12-13,20-23H2,1-2H3,(H,35,36).
What are the key properties of 3-[1-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid?
3-[1-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid has a molecular weight of 564.74 g/mol, XLogP of 7.67, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid is sourced from PubChem (CID 19382494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).