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

C37H38N2O6 — CID 22666249

IUPAC2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-2-propylphenoxy]benzoic acid
SMILESCCCc1c(OCCCOc2cc(OCc3ccccc3)c(-c3ccn[nH]3)cc2CC)cccc1Oc1ccccc1C(=O)O
InChIInChI=1S/C37H38N2O6/c1-3-12-28-32(17-10-18-33(28)45-34-16-9-8-15-29(34)37(40)41)42-21-11-22-43-35-24-36(44-25-26-13-6-5-7-14-26)30(23-27(35)4-2)31-19-20-38-39-31/h5-10,13-20,23-24H,3-4,11-12,21-22,25H2,1-2H3,(H,38,39)(H,40,41)
InChIKeyYBJIYSPSDYZUPI-UHFFFAOYSA-N
MW606.72 g/mol
LogP8.51
Rot. Bonds16

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

2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-2-propylphenoxy]benzoic acid (PubChem CID 22666249) has the molecular formula C37H38N2O6 and a molecular weight of 606.72 g/mol. Its IUPAC name is 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-2-propylphenoxy]benzoic acid.

Molecular Properties

Compound Name2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-2-propylphenoxy]benzoic acid
PubChem CID22666249
Molecular FormulaC37H38N2O6
Molecular Weight606.72 g/mol
Exact Mass606.27
IUPAC Name2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-2-propylphenoxy]benzoic acid
SMILESCCCc1c(OCCCOc2cc(OCc3ccccc3)c(-c3ccn[nH]3)cc2CC)cccc1Oc1ccccc1C(=O)O
InChIInChI=1S/C37H38N2O6/c1-3-12-28-32(17-10-18-33(28)45-34-16-9-8-15-29(34)37(40)41)42-21-11-22-43-35-24-36(44-25-26-13-6-5-7-14-26)30(23-27(35)4-2)31-19-20-38-39-31/h5-10,13-20,23-24H,3-4,11-12,21-22,25H2,1-2H3,(H,38,39)(H,40,41)
InChIKeyYBJIYSPSDYZUPI-UHFFFAOYSA-N
XLogP8.51
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.72
LogP ≤ 58.51
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 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-2-propylphenoxy]benzoic acid?
The IUPAC name of 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-2-propylphenoxy]benzoic acid (CID 22666249) is 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-2-propylphenoxy]benzoic acid.
What is the SMILES notation for 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-2-propylphenoxy]benzoic acid?
The canonical SMILES for 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-2-propylphenoxy]benzoic acid is CCCc1c(OCCCOc2cc(OCc3ccccc3)c(-c3ccn[nH]3)cc2CC)cccc1Oc1ccccc1C(=O)O.
What is the InChIKey of 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-2-propylphenoxy]benzoic acid?
The InChIKey is YBJIYSPSDYZUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N2O6/c1-3-12-28-32(17-10-18-33(28)45-34-16-9-8-15-29(34)37(40)41)42-21-11-22-43-35-24-36(44-25-26-13-6-5-7-14-26)30(23-27(35)4-2)31-19-20-38-39-31/h5-10,13-20,23-24H,3-4,11-12,21-22,25H2,1-2H3,(H,38,39)(H,40,41).
What are the key properties of 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-2-propylphenoxy]benzoic acid?
2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-2-propylphenoxy]benzoic acid has a molecular weight of 606.72 g/mol, XLogP of 8.51, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-2-propylphenoxy]benzoic acid is sourced from PubChem (CID 22666249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).