ethane;2-[3-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-2-propylphenoxy]benzoic acid

C32H38N2O6 — CID 142063906

About ethane;2-[3-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-2-propylphenoxy]benzoic acid

ethane;2-[3-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-2-propylphenoxy]benzoic acid (PubChem CID 142063906) has the molecular formula C32H38N2O6 and a molecular weight of 546.66 g/mol. Its IUPAC name is ethane;2-[3-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-2-propylphenoxy]benzoic acid.

Molecular Properties

• Compound Name: ethane;2-[3-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-2-propylphenoxy]benzoic acid
• PubChem CID: 142063906
• Molecular Formula: C32H38N2O6
• Molecular Weight: 546.66 g/mol
• Exact Mass: 546.27
• IUPAC Name: ethane;2-[3-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-2-propylphenoxy]benzoic acid
• SMILES: CC.CCCc1c(OCCCOc2cc(O)c(-c3ccn[nH]3)cc2CC)cccc1Oc1ccccc1C(=O)O
• InChI: InChI=1S/C30H32N2O6.C2H6/c1-3-9-21-26(12-7-13-27(21)38-28-11-6-5-10-22(28)30(34)35)36-16-8-17-37-29-19-25(33)23(18-20(29)4-2)24-14-15-31-32-24;1-2/h5-7,10-15,18-19,33H,3-4,8-9,16-17H2,1-2H3,(H,31,32)(H,34,35);1-2H3
• InChIKey: CHGIHCZYYPSAIX-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 113.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.66
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;2-[3-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-2-propylphenoxy]benzoic acid?

The IUPAC name of ethane;2-[3-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-2-propylphenoxy]benzoic acid (CID 142063906) is ethane;2-[3-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-2-propylphenoxy]benzoic acid.

What is the SMILES notation for ethane;2-[3-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-2-propylphenoxy]benzoic acid?

The canonical SMILES for ethane;2-[3-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-2-propylphenoxy]benzoic acid is CC.CCCc1c(OCCCOc2cc(O)c(-c3ccn[nH]3)cc2CC)cccc1Oc1ccccc1C(=O)O.

What is the InChIKey of ethane;2-[3-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-2-propylphenoxy]benzoic acid?

The InChIKey is CHGIHCZYYPSAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O6.C2H6/c1-3-9-21-26(12-7-13-27(21)38-28-11-6-5-10-22(28)30(34)35)36-16-8-17-37-29-19-25(33)23(18-20(29)4-2)24-14-15-31-32-24;1-2/h5-7,10-15,18-19,33H,3-4,8-9,16-17H2,1-2H3,(H,31,32)(H,34,35);1-2H3.

What are the key properties of ethane;2-[3-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-2-propylphenoxy]benzoic acid?

ethane;2-[3-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-2-propylphenoxy]benzoic acid has a molecular weight of 546.66 g/mol, XLogP of 7.66, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-[3-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-2-propylphenoxy]benzoic acid is sourced from PubChem (CID 142063906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).