3-[3,4-di(icosoxy)phenyl]-1-(4-propylsulfanylphenyl)prop-2-en-1-one

C58H98O3S — CID 67828888

About 3-[3,4-di(icosoxy)phenyl]-1-(4-propylsulfanylphenyl)prop-2-en-1-one

3-[3,4-di(icosoxy)phenyl]-1-(4-propylsulfanylphenyl)prop-2-en-1-one (PubChem CID 67828888) has the molecular formula C58H98O3S and a molecular weight of 875.49 g/mol. Its IUPAC name is 3-[3,4-di(icosoxy)phenyl]-1-(4-propylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-[3,4-di(icosoxy)phenyl]-1-(4-propylsulfanylphenyl)prop-2-en-1-one
• PubChem CID: 67828888
• Molecular Formula: C58H98O3S
• Molecular Weight: 875.49 g/mol
• Exact Mass: 874.72
• IUPAC Name: 3-[3,4-di(icosoxy)phenyl]-1-(4-propylsulfanylphenyl)prop-2-en-1-one
• SMILES: CCCCCCCCCCCCCCCCCCCCOc1ccc(C=CC(=O)c2ccc(SCCC)cc2)cc1OCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C58H98O3S/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-49-60-57-48-42-53(41-47-56(59)54-43-45-55(46-44-54)62-51-6-3)52-58(57)61-50-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h41-48,52H,4-40,49-51H2,1-3H3
• InChIKey: JAGHSMCUHVKTDV-UHFFFAOYSA-N
• XLogP: 19.93
• TPSA: 35.53 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 46
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.49
LogP ≤ 5	19.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-di(icosoxy)phenyl]-1-(4-propylsulfanylphenyl)prop-2-en-1-one?

The IUPAC name of 3-[3,4-di(icosoxy)phenyl]-1-(4-propylsulfanylphenyl)prop-2-en-1-one (CID 67828888) is 3-[3,4-di(icosoxy)phenyl]-1-(4-propylsulfanylphenyl)prop-2-en-1-one.

What is the SMILES notation for 3-[3,4-di(icosoxy)phenyl]-1-(4-propylsulfanylphenyl)prop-2-en-1-one?

The canonical SMILES for 3-[3,4-di(icosoxy)phenyl]-1-(4-propylsulfanylphenyl)prop-2-en-1-one is CCCCCCCCCCCCCCCCCCCCOc1ccc(C=CC(=O)c2ccc(SCCC)cc2)cc1OCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 3-[3,4-di(icosoxy)phenyl]-1-(4-propylsulfanylphenyl)prop-2-en-1-one?

The InChIKey is JAGHSMCUHVKTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H98O3S/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-49-60-57-48-42-53(41-47-56(59)54-43-45-55(46-44-54)62-51-6-3)52-58(57)61-50-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h41-48,52H,4-40,49-51H2,1-3H3.

What are the key properties of 3-[3,4-di(icosoxy)phenyl]-1-(4-propylsulfanylphenyl)prop-2-en-1-one?

3-[3,4-di(icosoxy)phenyl]-1-(4-propylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 875.49 g/mol, XLogP of 19.93, 46 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,4-di(icosoxy)phenyl]-1-(4-propylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 67828888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).