4-[2-(2,3,5-trifluoro-4-methylphenyl)-1,3-oxazol-4-yl]benzoic acid

C17H10F3NO3 — CID 18613889

IUPAC4-[2-(2,3,5-trifluoro-4-methylphenyl)-1,3-oxazol-4-yl]benzoic acid
SMILESCc1c(F)cc(-c2nc(-c3ccc(C(=O)O)cc3)co2)c(F)c1F
InChIInChI=1S/C17H10F3NO3/c1-8-12(18)6-11(15(20)14(8)19)16-21-13(7-24-16)9-2-4-10(5-3-9)17(22)23/h2-7H,1H3,(H,22,23)
InChIKeyRNIZKDVKXIXDFW-UHFFFAOYSA-N
MW333.27 g/mol
LogP4.43
Rot. Bonds3

About 4-[2-(2,3,5-trifluoro-4-methylphenyl)-1,3-oxazol-4-yl]benzoic acid

4-[2-(2,3,5-trifluoro-4-methylphenyl)-1,3-oxazol-4-yl]benzoic acid (PubChem CID 18613889) has the molecular formula C17H10F3NO3 and a molecular weight of 333.27 g/mol. Its IUPAC name is 4-[2-(2,3,5-trifluoro-4-methylphenyl)-1,3-oxazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-(2,3,5-trifluoro-4-methylphenyl)-1,3-oxazol-4-yl]benzoic acid
PubChem CID18613889
Molecular FormulaC17H10F3NO3
Molecular Weight333.27 g/mol
Exact Mass333.06
IUPAC Name4-[2-(2,3,5-trifluoro-4-methylphenyl)-1,3-oxazol-4-yl]benzoic acid
SMILESCc1c(F)cc(-c2nc(-c3ccc(C(=O)O)cc3)co2)c(F)c1F
InChIInChI=1S/C17H10F3NO3/c1-8-12(18)6-11(15(20)14(8)19)16-21-13(7-24-16)9-2-4-10(5-3-9)17(22)23/h2-7H,1H3,(H,22,23)
InChIKeyRNIZKDVKXIXDFW-UHFFFAOYSA-N
XLogP4.43
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3,5-trifluoro-4-methylphenyl)-1,3-oxazol-4-yl]benzoic acid?
The IUPAC name of 4-[2-(2,3,5-trifluoro-4-methylphenyl)-1,3-oxazol-4-yl]benzoic acid (CID 18613889) is 4-[2-(2,3,5-trifluoro-4-methylphenyl)-1,3-oxazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[2-(2,3,5-trifluoro-4-methylphenyl)-1,3-oxazol-4-yl]benzoic acid?
The canonical SMILES for 4-[2-(2,3,5-trifluoro-4-methylphenyl)-1,3-oxazol-4-yl]benzoic acid is Cc1c(F)cc(-c2nc(-c3ccc(C(=O)O)cc3)co2)c(F)c1F.
What is the InChIKey of 4-[2-(2,3,5-trifluoro-4-methylphenyl)-1,3-oxazol-4-yl]benzoic acid?
The InChIKey is RNIZKDVKXIXDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3NO3/c1-8-12(18)6-11(15(20)14(8)19)16-21-13(7-24-16)9-2-4-10(5-3-9)17(22)23/h2-7H,1H3,(H,22,23).
What are the key properties of 4-[2-(2,3,5-trifluoro-4-methylphenyl)-1,3-oxazol-4-yl]benzoic acid?
4-[2-(2,3,5-trifluoro-4-methylphenyl)-1,3-oxazol-4-yl]benzoic acid has a molecular weight of 333.27 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3,5-trifluoro-4-methylphenyl)-1,3-oxazol-4-yl]benzoic acid is sourced from PubChem (CID 18613889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).