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

C18H21BrFNO5 — CID 155414219

IUPAC2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetic acid
SMILESCCCCOC1CON=C1c1cc(Br)c(F)cc1OC(C(=O)O)C1CC1
InChIInChI=1S/C18H21BrFNO5/c1-2-3-6-24-15-9-25-21-16(15)11-7-12(19)13(20)8-14(11)26-17(18(22)23)10-4-5-10/h7-8,10,15,17H,2-6,9H2,1H3,(H,22,23)
InChIKeyKUGBNHVAHSNHQC-UHFFFAOYSA-N
MW430.27 g/mol
LogP3.75
Rot. Bonds9

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

2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetic acid (PubChem CID 155414219) has the molecular formula C18H21BrFNO5 and a molecular weight of 430.27 g/mol. Its IUPAC name is 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetic acid.

Molecular Properties

Compound Name2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetic acid
PubChem CID155414219
Molecular FormulaC18H21BrFNO5
Molecular Weight430.27 g/mol
Exact Mass429.06
IUPAC Name2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetic acid
SMILESCCCCOC1CON=C1c1cc(Br)c(F)cc1OC(C(=O)O)C1CC1
InChIInChI=1S/C18H21BrFNO5/c1-2-3-6-24-15-9-25-21-16(15)11-7-12(19)13(20)8-14(11)26-17(18(22)23)10-4-5-10/h7-8,10,15,17H,2-6,9H2,1H3,(H,22,23)
InChIKeyKUGBNHVAHSNHQC-UHFFFAOYSA-N
XLogP3.75
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.27
LogP ≤ 53.75
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)-5-fluorophenoxy]-2-cyclopropylacetic acid?
The IUPAC name of 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetic acid (CID 155414219) is 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetic acid.
What is the SMILES notation for 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetic acid?
The canonical SMILES for 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetic acid is CCCCOC1CON=C1c1cc(Br)c(F)cc1OC(C(=O)O)C1CC1.
What is the InChIKey of 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetic acid?
The InChIKey is KUGBNHVAHSNHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrFNO5/c1-2-3-6-24-15-9-25-21-16(15)11-7-12(19)13(20)8-14(11)26-17(18(22)23)10-4-5-10/h7-8,10,15,17H,2-6,9H2,1H3,(H,22,23).
What are the key properties of 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetic acid?
2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetic acid has a molecular weight of 430.27 g/mol, XLogP of 3.75, 9 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)-5-fluorophenoxy]-2-cyclopropylacetic acid is sourced from PubChem (CID 155414219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).