2-[3-[3-[2-ethyl-4-(1,3-oxazol-4-yl)-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid

C37H37NO7 — CID 22666254

IUPAC2-[3-[3-[2-ethyl-4-(1,3-oxazol-4-yl)-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid
SMILESCCCc1c(OCCCOc2cc(OCc3ccccc3)c(-c3cocn3)cc2CC)cccc1Oc1ccccc1C(=O)O
InChIInChI=1S/C37H37NO7/c1-3-12-28-32(17-10-18-33(28)45-34-16-9-8-15-29(34)37(39)40)42-19-11-20-43-35-22-36(44-23-26-13-6-5-7-14-26)30(21-27(35)4-2)31-24-41-25-38-31/h5-10,13-18,21-22,24-25H,3-4,11-12,19-20,23H2,1-2H3,(H,39,40)
InChIKeyAYPNXDDBUBYPFM-UHFFFAOYSA-N
MW607.70 g/mol
LogP8.77
Rot. Bonds16

About 2-[3-[3-[2-ethyl-4-(1,3-oxazol-4-yl)-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid

2-[3-[3-[2-ethyl-4-(1,3-oxazol-4-yl)-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid (PubChem CID 22666254) has the molecular formula C37H37NO7 and a molecular weight of 607.70 g/mol. Its IUPAC name is 2-[3-[3-[2-ethyl-4-(1,3-oxazol-4-yl)-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid.

Molecular Properties

Compound Name2-[3-[3-[2-ethyl-4-(1,3-oxazol-4-yl)-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid
PubChem CID22666254
Molecular FormulaC37H37NO7
Molecular Weight607.70 g/mol
Exact Mass607.26
IUPAC Name2-[3-[3-[2-ethyl-4-(1,3-oxazol-4-yl)-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid
SMILESCCCc1c(OCCCOc2cc(OCc3ccccc3)c(-c3cocn3)cc2CC)cccc1Oc1ccccc1C(=O)O
InChIInChI=1S/C37H37NO7/c1-3-12-28-32(17-10-18-33(28)45-34-16-9-8-15-29(34)37(39)40)42-19-11-20-43-35-22-36(44-23-26-13-6-5-7-14-26)30(21-27(35)4-2)31-24-41-25-38-31/h5-10,13-18,21-22,24-25H,3-4,11-12,19-20,23H2,1-2H3,(H,39,40)
InChIKeyAYPNXDDBUBYPFM-UHFFFAOYSA-N
XLogP8.77
TPSA100.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.70
LogP ≤ 58.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-4-(1,3-oxazol-4-yl)-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid?
The IUPAC name of 2-[3-[3-[2-ethyl-4-(1,3-oxazol-4-yl)-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid (CID 22666254) is 2-[3-[3-[2-ethyl-4-(1,3-oxazol-4-yl)-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid.
What is the SMILES notation for 2-[3-[3-[2-ethyl-4-(1,3-oxazol-4-yl)-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid?
The canonical SMILES for 2-[3-[3-[2-ethyl-4-(1,3-oxazol-4-yl)-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid is CCCc1c(OCCCOc2cc(OCc3ccccc3)c(-c3cocn3)cc2CC)cccc1Oc1ccccc1C(=O)O.
What is the InChIKey of 2-[3-[3-[2-ethyl-4-(1,3-oxazol-4-yl)-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid?
The InChIKey is AYPNXDDBUBYPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37NO7/c1-3-12-28-32(17-10-18-33(28)45-34-16-9-8-15-29(34)37(39)40)42-19-11-20-43-35-22-36(44-23-26-13-6-5-7-14-26)30(21-27(35)4-2)31-24-41-25-38-31/h5-10,13-18,21-22,24-25H,3-4,11-12,19-20,23H2,1-2H3,(H,39,40).
What are the key properties of 2-[3-[3-[2-ethyl-4-(1,3-oxazol-4-yl)-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid?
2-[3-[3-[2-ethyl-4-(1,3-oxazol-4-yl)-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid has a molecular weight of 607.70 g/mol, XLogP of 8.77, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[2-ethyl-4-(1,3-oxazol-4-yl)-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid is sourced from PubChem (CID 22666254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).