2-[3-[3-[4-(2,3-dihydrothiatriazol-5-yl)-2-ethyl-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid

C28H31N3O6S — CID 135487770

About 2-[3-[3-[4-(2,3-dihydrothiatriazol-5-yl)-2-ethyl-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid

2-[3-[3-[4-(2,3-dihydrothiatriazol-5-yl)-2-ethyl-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid (PubChem CID 135487770) has the molecular formula C28H31N3O6S and a molecular weight of 537.64 g/mol. Its IUPAC name is 2-[3-[3-[4-(2,3-dihydrothiatriazol-5-yl)-2-ethyl-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid.

Molecular Properties

• Compound Name: 2-[3-[3-[4-(2,3-dihydrothiatriazol-5-yl)-2-ethyl-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid
• PubChem CID: 135487770
• Molecular Formula: C28H31N3O6S
• Molecular Weight: 537.64 g/mol
• Exact Mass: 537.19
• IUPAC Name: 2-[3-[3-[4-(2,3-dihydrothiatriazol-5-yl)-2-ethyl-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid
• SMILES: CCCc1c(OCCCOc2cc(O)c(C3=NNNS3)cc2CC)cccc1Oc1ccccc1C(=O)O
• InChI: InChI=1S/C28H31N3O6S/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)27-29-30-31-38-27/h5-7,10-13,16-17,30-32H,3-4,8-9,14-15H2,1-2H3,(H,33,34)
• InChIKey: BBJZTDCZMSVFJH-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 121.64 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	537.64
LogP ≤ 5	5.66
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': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[4-(2,3-dihydrothiatriazol-5-yl)-2-ethyl-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid?

The IUPAC name of 2-[3-[3-[4-(2,3-dihydrothiatriazol-5-yl)-2-ethyl-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid (CID 135487770) is 2-[3-[3-[4-(2,3-dihydrothiatriazol-5-yl)-2-ethyl-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid.

What is the SMILES notation for 2-[3-[3-[4-(2,3-dihydrothiatriazol-5-yl)-2-ethyl-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid?

The canonical SMILES for 2-[3-[3-[4-(2,3-dihydrothiatriazol-5-yl)-2-ethyl-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid is CCCc1c(OCCCOc2cc(O)c(C3=NNNS3)cc2CC)cccc1Oc1ccccc1C(=O)O.

What is the InChIKey of 2-[3-[3-[4-(2,3-dihydrothiatriazol-5-yl)-2-ethyl-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid?

The InChIKey is BBJZTDCZMSVFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O6S/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)27-29-30-31-38-27/h5-7,10-13,16-17,30-32H,3-4,8-9,14-15H2,1-2H3,(H,33,34).

What are the key properties of 2-[3-[3-[4-(2,3-dihydrothiatriazol-5-yl)-2-ethyl-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid?

2-[3-[3-[4-(2,3-dihydrothiatriazol-5-yl)-2-ethyl-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid has a molecular weight of 537.64 g/mol, XLogP of 5.66, 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-(2,3-dihydrothiatriazol-5-yl)-2-ethyl-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid is sourced from PubChem (CID 135487770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).