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

C37H37NO7 — CID 22666252

IUPAC2-[3-[3-[2-ethyl-4-(1,2-oxazol-5-yl)-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid
SMILESCCCc1c(OCCCOc2cc(OCc3ccccc3)c(-c3ccno3)cc2CC)cccc1Oc1ccccc1C(=O)O
InChIInChI=1S/C37H37NO7/c1-3-12-28-31(17-10-18-32(28)44-33-16-9-8-15-29(33)37(39)40)41-21-11-22-42-35-24-36(43-25-26-13-6-5-7-14-26)30(23-27(35)4-2)34-19-20-38-45-34/h5-10,13-20,23-24H,3-4,11-12,21-22,25H2,1-2H3,(H,39,40)
InChIKeySZLLAPNRHQJMRB-UHFFFAOYSA-N
MW607.70 g/mol
LogP8.77
Rot. Bonds16

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

2-[3-[3-[2-ethyl-4-(1,2-oxazol-5-yl)-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid (PubChem CID 22666252) has the molecular formula C37H37NO7 and a molecular weight of 607.70 g/mol. Its IUPAC name is 2-[3-[3-[2-ethyl-4-(1,2-oxazol-5-yl)-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid.

Molecular Properties

Compound Name2-[3-[3-[2-ethyl-4-(1,2-oxazol-5-yl)-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid
PubChem CID22666252
Molecular FormulaC37H37NO7
Molecular Weight607.70 g/mol
Exact Mass607.26
IUPAC Name2-[3-[3-[2-ethyl-4-(1,2-oxazol-5-yl)-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid
SMILESCCCc1c(OCCCOc2cc(OCc3ccccc3)c(-c3ccno3)cc2CC)cccc1Oc1ccccc1C(=O)O
InChIInChI=1S/C37H37NO7/c1-3-12-28-31(17-10-18-32(28)44-33-16-9-8-15-29(33)37(39)40)41-21-11-22-42-35-24-36(43-25-26-13-6-5-7-14-26)30(23-27(35)4-2)34-19-20-38-45-34/h5-10,13-20,23-24H,3-4,11-12,21-22,25H2,1-2H3,(H,39,40)
InChIKeySZLLAPNRHQJMRB-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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Related Compounds

2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-2-propylphenoxy]benzoic acid
CID 22666249
2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]-4-fluorobenzoic acid
CID 18754183
ethane;2-[3-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-2-propylphenoxy]benzoic acid
CID 142063906
methyl 2-[3-[3-(2-ethyl-4-iodo-5-phenylmethoxyphenoxy)propoxy]-2-propylphenoxy]benzoate
CID 142063981
methyl 2-[3-[3-[2-ethyl-5-hydroxy-4-(1,3-thiazol-4-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate;methyl 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(1,3-thiazol-4-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate
CID 159291327
2-[3-[4-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]butoxy]-2-propylphenoxy]benzoic acid
CID 10578750
methyl 2-[3-[3-(2-ethyl-4-ethynyl-5-phenylmethoxyphenoxy)propoxy]-2-propylphenoxy]benzoate;methyl 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(2H-triazol-4-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate
CID 158646471
2-[3-[3-[4-(2,3-dihydrothiatriazol-5-yl)-2-ethyl-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid
CID 135487770
1-[5-ethyl-4-[3-[3-(2-methylphenoxy)-2-propylphenoxy]propoxy]-2-phenylmethoxyphenyl]ethanone;1-[5-ethyl-4-[3-[3-(2-methylphenoxy)-2-propylphenoxy]propoxy]-2-phenylmethoxyphenyl]-2-hydroxyethanone
CID 160755707
sodium;1-(3-chloropropoxy)-2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxybenzene;2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]benzoate;methyl 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]benzoate;methyl 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]benzoate;methyl 2-(3-hydroxy-2-propylphenoxy)benzoate
CID 159684297
2-[3-[3-[4-[(Z)-C-aminosulfanylcarbonohydrazonoyl]-2-ethyl-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid
CID 142063872
methyl 2-[3-[3-(4-bromo-2-ethyl-5-phenylmethoxyphenoxy)propoxy]-2-propylphenoxy]benzoate;methyl 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate
CID 159355353

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2-ethyl-4-(1,2-oxazol-5-yl)-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid?
The IUPAC name of 2-[3-[3-[2-ethyl-4-(1,2-oxazol-5-yl)-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid (CID 22666252) is 2-[3-[3-[2-ethyl-4-(1,2-oxazol-5-yl)-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid.
What is the SMILES notation for 2-[3-[3-[2-ethyl-4-(1,2-oxazol-5-yl)-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid?
The canonical SMILES for 2-[3-[3-[2-ethyl-4-(1,2-oxazol-5-yl)-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid is CCCc1c(OCCCOc2cc(OCc3ccccc3)c(-c3ccno3)cc2CC)cccc1Oc1ccccc1C(=O)O.
What is the InChIKey of 2-[3-[3-[2-ethyl-4-(1,2-oxazol-5-yl)-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid?
The InChIKey is SZLLAPNRHQJMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37NO7/c1-3-12-28-31(17-10-18-32(28)44-33-16-9-8-15-29(33)37(39)40)41-21-11-22-42-35-24-36(43-25-26-13-6-5-7-14-26)30(23-27(35)4-2)34-19-20-38-45-34/h5-10,13-20,23-24H,3-4,11-12,21-22,25H2,1-2H3,(H,39,40).
What are the key properties of 2-[3-[3-[2-ethyl-4-(1,2-oxazol-5-yl)-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid?
2-[3-[3-[2-ethyl-4-(1,2-oxazol-5-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-(1,2-oxazol-5-yl)-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid is sourced from PubChem (CID 22666252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).