2-[3-[3-[4-[(Z)-C-aminosulfanylcarbonohydrazonoyl]-2-ethyl-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid

C28H33N3O6S — CID 142063872

About 2-[3-[3-[4-[(Z)-C-aminosulfanylcarbonohydrazonoyl]-2-ethyl-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid

2-[3-[3-[4-[(Z)-C-aminosulfanylcarbonohydrazonoyl]-2-ethyl-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid (PubChem CID 142063872) has the molecular formula C28H33N3O6S and a molecular weight of 539.65 g/mol. Its IUPAC name is 2-[3-[3-[4-[(Z)-C-aminosulfanylcarbonohydrazonoyl]-2-ethyl-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid.

Molecular Properties

• Compound Name: 2-[3-[3-[4-[(Z)-C-aminosulfanylcarbonohydrazonoyl]-2-ethyl-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid
• PubChem CID: 142063872
• Molecular Formula: C28H33N3O6S
• Molecular Weight: 539.65 g/mol
• Exact Mass: 539.21
• IUPAC Name: 2-[3-[3-[4-[(Z)-C-aminosulfanylcarbonohydrazonoyl]-2-ethyl-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid
• SMILES: CCCc1c(OCCCOc2cc(O)c(/C(=N/N)SN)cc2CC)cccc1Oc1ccccc1C(=O)O
• InChI: InChI=1S/C28H33N3O6S/c1-3-9-19-23(12-7-13-24(19)37-25-11-6-5-10-20(25)28(33)34)35-14-8-15-36-26-17-22(32)21(16-18(26)4-2)27(31-29)38-30/h5-7,10-13,16-17,32H,3-4,8-9,14-15,29-30H2,1-2H3,(H,33,34)/b31-27-
• InChIKey: DGJCHHBFNWDZNR-QVTSOHHYSA-N
• XLogP: 5.47
• TPSA: 149.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.65
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[4-[(Z)-C-aminosulfanylcarbonohydrazonoyl]-2-ethyl-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid?

The IUPAC name of 2-[3-[3-[4-[(Z)-C-aminosulfanylcarbonohydrazonoyl]-2-ethyl-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid (CID 142063872) is 2-[3-[3-[4-[(Z)-C-aminosulfanylcarbonohydrazonoyl]-2-ethyl-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid.

What is the SMILES notation for 2-[3-[3-[4-[(Z)-C-aminosulfanylcarbonohydrazonoyl]-2-ethyl-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid?

The canonical SMILES for 2-[3-[3-[4-[(Z)-C-aminosulfanylcarbonohydrazonoyl]-2-ethyl-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid is CCCc1c(OCCCOc2cc(O)c(/C(=N/N)SN)cc2CC)cccc1Oc1ccccc1C(=O)O.

What is the InChIKey of 2-[3-[3-[4-[(Z)-C-aminosulfanylcarbonohydrazonoyl]-2-ethyl-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid?

The InChIKey is DGJCHHBFNWDZNR-QVTSOHHYSA-N. The full InChI is InChI=1S/C28H33N3O6S/c1-3-9-19-23(12-7-13-24(19)37-25-11-6-5-10-20(25)28(33)34)35-14-8-15-36-26-17-22(32)21(16-18(26)4-2)27(31-29)38-30/h5-7,10-13,16-17,32H,3-4,8-9,14-15,29-30H2,1-2H3,(H,33,34)/b31-27-.

What are the key properties of 2-[3-[3-[4-[(Z)-C-aminosulfanylcarbonohydrazonoyl]-2-ethyl-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid?

2-[3-[3-[4-[(Z)-C-aminosulfanylcarbonohydrazonoyl]-2-ethyl-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid has a molecular weight of 539.65 g/mol, XLogP of 5.47, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[4-[(Z)-C-aminosulfanylcarbonohydrazonoyl]-2-ethyl-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid is sourced from PubChem (CID 142063872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).