2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]-3-cyclobutylpropanoic acid

C20H26BrNO5 — CID 155413778

IUPAC2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]-3-cyclobutylpropanoic acid
SMILESCCCCOC1CON=C1c1cc(Br)ccc1OC(CC1CCC1)C(=O)O
InChIInChI=1S/C20H26BrNO5/c1-2-3-9-25-18-12-26-22-19(18)15-11-14(21)7-8-16(15)27-17(20(23)24)10-13-5-4-6-13/h7-8,11,13,17-18H,2-6,9-10,12H2,1H3,(H,23,24)
InChIKeyIKMOKHYAAKJVJN-UHFFFAOYSA-N
MW440.33 g/mol
LogP4.39
Rot. Bonds10

About 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]-3-cyclobutylpropanoic acid

2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]-3-cyclobutylpropanoic acid (PubChem CID 155413778) has the molecular formula C20H26BrNO5 and a molecular weight of 440.33 g/mol. Its IUPAC name is 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]-3-cyclobutylpropanoic acid.

Molecular Properties

Compound Name2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]-3-cyclobutylpropanoic acid
PubChem CID155413778
Molecular FormulaC20H26BrNO5
Molecular Weight440.33 g/mol
Exact Mass439.10
IUPAC Name2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]-3-cyclobutylpropanoic acid
SMILESCCCCOC1CON=C1c1cc(Br)ccc1OC(CC1CCC1)C(=O)O
InChIInChI=1S/C20H26BrNO5/c1-2-3-9-25-18-12-26-22-19(18)15-11-14(21)7-8-16(15)27-17(20(23)24)10-13-5-4-6-13/h7-8,11,13,17-18H,2-6,9-10,12H2,1H3,(H,23,24)
InChIKeyIKMOKHYAAKJVJN-UHFFFAOYSA-N
XLogP4.39
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.33
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]-3-cyclobutylpropanoic acid?
The IUPAC name of 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]-3-cyclobutylpropanoic acid (CID 155413778) is 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]-3-cyclobutylpropanoic acid.
What is the SMILES notation for 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]-3-cyclobutylpropanoic acid?
The canonical SMILES for 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]-3-cyclobutylpropanoic acid is CCCCOC1CON=C1c1cc(Br)ccc1OC(CC1CCC1)C(=O)O.
What is the InChIKey of 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]-3-cyclobutylpropanoic acid?
The InChIKey is IKMOKHYAAKJVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrNO5/c1-2-3-9-25-18-12-26-22-19(18)15-11-14(21)7-8-16(15)27-17(20(23)24)10-13-5-4-6-13/h7-8,11,13,17-18H,2-6,9-10,12H2,1H3,(H,23,24).
What are the key properties of 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]-3-cyclobutylpropanoic acid?
2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]-3-cyclobutylpropanoic acid has a molecular weight of 440.33 g/mol, XLogP of 4.39, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]-3-cyclobutylpropanoic acid is sourced from PubChem (CID 155413778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).