4-[5-[2,6-difluoro-3-(methoxymethyl)-4-phenylphenyl]-1,2-oxazol-3-yl]-2-fluorobenzoic acid

C24H16F3NO4 — CID 142703530

IUPAC4-[5-[2,6-difluoro-3-(methoxymethyl)-4-phenylphenyl]-1,2-oxazol-3-yl]-2-fluorobenzoic acid
SMILESCOCc1c(-c2ccccc2)cc(F)c(-c2cc(-c3ccc(C(=O)O)c(F)c3)no2)c1F
InChIInChI=1S/C24H16F3NO4/c1-31-12-17-16(13-5-3-2-4-6-13)10-19(26)22(23(17)27)21-11-20(28-32-21)14-7-8-15(24(29)30)18(25)9-14/h2-11H,12H2,1H3,(H,29,30)
InChIKeyBJFJHKOGNUAHRP-UHFFFAOYSA-N
MW439.39 g/mol
LogP5.94
Rot. Bonds6

About 4-[5-[2,6-difluoro-3-(methoxymethyl)-4-phenylphenyl]-1,2-oxazol-3-yl]-2-fluorobenzoic acid

4-[5-[2,6-difluoro-3-(methoxymethyl)-4-phenylphenyl]-1,2-oxazol-3-yl]-2-fluorobenzoic acid (PubChem CID 142703530) has the molecular formula C24H16F3NO4 and a molecular weight of 439.39 g/mol. Its IUPAC name is 4-[5-[2,6-difluoro-3-(methoxymethyl)-4-phenylphenyl]-1,2-oxazol-3-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[5-[2,6-difluoro-3-(methoxymethyl)-4-phenylphenyl]-1,2-oxazol-3-yl]-2-fluorobenzoic acid
PubChem CID142703530
Molecular FormulaC24H16F3NO4
Molecular Weight439.39 g/mol
Exact Mass439.10
IUPAC Name4-[5-[2,6-difluoro-3-(methoxymethyl)-4-phenylphenyl]-1,2-oxazol-3-yl]-2-fluorobenzoic acid
SMILESCOCc1c(-c2ccccc2)cc(F)c(-c2cc(-c3ccc(C(=O)O)c(F)c3)no2)c1F
InChIInChI=1S/C24H16F3NO4/c1-31-12-17-16(13-5-3-2-4-6-13)10-19(26)22(23(17)27)21-11-20(28-32-21)14-7-8-15(24(29)30)18(25)9-14/h2-11H,12H2,1H3,(H,29,30)
InChIKeyBJFJHKOGNUAHRP-UHFFFAOYSA-N
XLogP5.94
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.39
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-4-[5-[2-(methoxymethyl)-3-methyl-4-phenylphenyl]-1,2-oxazol-3-yl]benzamide
CID 142703568
4-[5-(2,6-dimethoxy-3-methyl-4-phenylphenyl)-1,2-oxazol-3-yl]-2-fluorobenzoic acid
CID 142703448
4-[5-[2-chloro-3-(methoxymethyl)-4-phenylphenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid
CID 140553958
4-[2-fluoro-4-[5-[2-(methoxymethyl)-3-methyl-4-phenylphenyl]-1,2-oxazol-3-yl]phenoxy]butanoic acid
CID 142703542
2-fluoro-4-[5-[4-[2-(methoxymethyl)phenyl]-3-methylphenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 25255478
2-fluoro-4-[5-(3-methyl-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 25255870
N-[(2,4-dimethoxyphenyl)methyl]-4-[5-(2,3-dimethyl-4-phenylphenyl)-1,2-oxazol-3-yl]-2-fluorobenzamide
CID 142703431
2-[2-[3-[5-[2-(methoxymethyl)-3-methyl-4-phenylphenyl]-1,2-oxazol-3-yl]phenyl]ethylamino]ethanol
CID 142703485
2-[[3-[5-[2-(methoxymethyl)-3-methyl-4-phenylphenyl]-1,2-oxazol-3-yl]phenyl]methoxy]ethanol
CID 142703553
2-fluoro-4-[5-(3-methyl-4-morpholin-4-ylphenyl)-1,2-oxazol-3-yl]benzoic acid
CID 142703560
methyl 4-[5-(2,3-dimethyl-4-phenylphenyl)-1,2-oxazol-3-yl]-2-methoxybenzoate
CID 142703451
2-fluoro-4-[[5-[3-(methoxymethyl)-4-(4-methylthiophen-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]benzoic acid
CID 174628212

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2,6-difluoro-3-(methoxymethyl)-4-phenylphenyl]-1,2-oxazol-3-yl]-2-fluorobenzoic acid?
The IUPAC name of 4-[5-[2,6-difluoro-3-(methoxymethyl)-4-phenylphenyl]-1,2-oxazol-3-yl]-2-fluorobenzoic acid (CID 142703530) is 4-[5-[2,6-difluoro-3-(methoxymethyl)-4-phenylphenyl]-1,2-oxazol-3-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[5-[2,6-difluoro-3-(methoxymethyl)-4-phenylphenyl]-1,2-oxazol-3-yl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[5-[2,6-difluoro-3-(methoxymethyl)-4-phenylphenyl]-1,2-oxazol-3-yl]-2-fluorobenzoic acid is COCc1c(-c2ccccc2)cc(F)c(-c2cc(-c3ccc(C(=O)O)c(F)c3)no2)c1F.
What is the InChIKey of 4-[5-[2,6-difluoro-3-(methoxymethyl)-4-phenylphenyl]-1,2-oxazol-3-yl]-2-fluorobenzoic acid?
The InChIKey is BJFJHKOGNUAHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3NO4/c1-31-12-17-16(13-5-3-2-4-6-13)10-19(26)22(23(17)27)21-11-20(28-32-21)14-7-8-15(24(29)30)18(25)9-14/h2-11H,12H2,1H3,(H,29,30).
What are the key properties of 4-[5-[2,6-difluoro-3-(methoxymethyl)-4-phenylphenyl]-1,2-oxazol-3-yl]-2-fluorobenzoic acid?
4-[5-[2,6-difluoro-3-(methoxymethyl)-4-phenylphenyl]-1,2-oxazol-3-yl]-2-fluorobenzoic acid has a molecular weight of 439.39 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2,6-difluoro-3-(methoxymethyl)-4-phenylphenyl]-1,2-oxazol-3-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 142703530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).