4-[2-fluoro-4-[5-[2-(methoxymethyl)-3-methyl-4-phenylphenyl]-1,2-oxazol-3-yl]phenoxy]butanoic acid

C28H26FNO5 — CID 142703542

IUPAC4-[2-fluoro-4-[5-[2-(methoxymethyl)-3-methyl-4-phenylphenyl]-1,2-oxazol-3-yl]phenoxy]butanoic acid
SMILESCOCc1c(-c2cc(-c3ccc(OCCCC(=O)O)c(F)c3)no2)ccc(-c2ccccc2)c1C
InChIInChI=1S/C28H26FNO5/c1-18-21(19-7-4-3-5-8-19)11-12-22(23(18)17-33-2)27-16-25(30-35-27)20-10-13-26(24(29)15-20)34-14-6-9-28(31)32/h3-5,7-8,10-13,15-16H,6,9,14,17H2,1-2H3,(H,31,32)
InChIKeyIZATVTXBHLWAJF-UHFFFAOYSA-N
MW475.52 g/mol
LogP6.51
Rot. Bonds10

About 4-[2-fluoro-4-[5-[2-(methoxymethyl)-3-methyl-4-phenylphenyl]-1,2-oxazol-3-yl]phenoxy]butanoic acid

4-[2-fluoro-4-[5-[2-(methoxymethyl)-3-methyl-4-phenylphenyl]-1,2-oxazol-3-yl]phenoxy]butanoic acid (PubChem CID 142703542) has the molecular formula C28H26FNO5 and a molecular weight of 475.52 g/mol. Its IUPAC name is 4-[2-fluoro-4-[5-[2-(methoxymethyl)-3-methyl-4-phenylphenyl]-1,2-oxazol-3-yl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-fluoro-4-[5-[2-(methoxymethyl)-3-methyl-4-phenylphenyl]-1,2-oxazol-3-yl]phenoxy]butanoic acid
PubChem CID142703542
Molecular FormulaC28H26FNO5
Molecular Weight475.52 g/mol
Exact Mass475.18
IUPAC Name4-[2-fluoro-4-[5-[2-(methoxymethyl)-3-methyl-4-phenylphenyl]-1,2-oxazol-3-yl]phenoxy]butanoic acid
SMILESCOCc1c(-c2cc(-c3ccc(OCCCC(=O)O)c(F)c3)no2)ccc(-c2ccccc2)c1C
InChIInChI=1S/C28H26FNO5/c1-18-21(19-7-4-3-5-8-19)11-12-22(23(18)17-33-2)27-16-25(30-35-27)20-10-13-26(24(29)15-20)34-14-6-9-28(31)32/h3-5,7-8,10-13,15-16H,6,9,14,17H2,1-2H3,(H,31,32)
InChIKeyIZATVTXBHLWAJF-UHFFFAOYSA-N
XLogP6.51
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.52
LogP ≤ 56.51
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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Related Compounds

2-fluoro-4-[5-[2-(methoxymethyl)-3-methyl-4-phenylphenyl]-1,2-oxazol-3-yl]benzamide
CID 142703568
2-[[3-[5-[2-(methoxymethyl)-3-methyl-4-phenylphenyl]-1,2-oxazol-3-yl]phenyl]methoxy]ethanol
CID 142703553
[3-[5-[2-(methoxymethyl)-3-methyl-4-phenylphenyl]-1,2-oxazol-3-yl]phenyl]methyl N-tert-butyl-N-(2-methoxyethyl)carbamate
CID 142703616
4-[5-[2,6-difluoro-3-(methoxymethyl)-4-phenylphenyl]-1,2-oxazol-3-yl]-2-fluorobenzoic acid
CID 142703530
2-[2-[3-[5-[2-(methoxymethyl)-3-methyl-4-phenylphenyl]-1,2-oxazol-3-yl]phenyl]ethylamino]ethanol
CID 142703485
methyl 4-[5-(2,3-dimethyl-4-phenylphenyl)-1,2-oxazol-3-yl]-2-methoxybenzoate
CID 142703451
N-[(2,4-dimethoxyphenyl)methyl]-4-[5-(2,3-dimethyl-4-phenylphenyl)-1,2-oxazol-3-yl]-2-fluorobenzamide
CID 142703431
4-[5-(2,6-dimethoxy-3-methyl-4-phenylphenyl)-1,2-oxazol-3-yl]-2-fluorobenzoic acid
CID 142703448
2-[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]ethanol
CID 58066373
ethyl 4-[2,3-difluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoate
CID 66678371
5-[2-fluoro-4-methoxy-3-(methoxymethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117451195
5-(3-fluoro-4-phenylmethoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 117498686

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-[5-[2-(methoxymethyl)-3-methyl-4-phenylphenyl]-1,2-oxazol-3-yl]phenoxy]butanoic acid?
The IUPAC name of 4-[2-fluoro-4-[5-[2-(methoxymethyl)-3-methyl-4-phenylphenyl]-1,2-oxazol-3-yl]phenoxy]butanoic acid (CID 142703542) is 4-[2-fluoro-4-[5-[2-(methoxymethyl)-3-methyl-4-phenylphenyl]-1,2-oxazol-3-yl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-fluoro-4-[5-[2-(methoxymethyl)-3-methyl-4-phenylphenyl]-1,2-oxazol-3-yl]phenoxy]butanoic acid?
The canonical SMILES for 4-[2-fluoro-4-[5-[2-(methoxymethyl)-3-methyl-4-phenylphenyl]-1,2-oxazol-3-yl]phenoxy]butanoic acid is COCc1c(-c2cc(-c3ccc(OCCCC(=O)O)c(F)c3)no2)ccc(-c2ccccc2)c1C.
What is the InChIKey of 4-[2-fluoro-4-[5-[2-(methoxymethyl)-3-methyl-4-phenylphenyl]-1,2-oxazol-3-yl]phenoxy]butanoic acid?
The InChIKey is IZATVTXBHLWAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FNO5/c1-18-21(19-7-4-3-5-8-19)11-12-22(23(18)17-33-2)27-16-25(30-35-27)20-10-13-26(24(29)15-20)34-14-6-9-28(31)32/h3-5,7-8,10-13,15-16H,6,9,14,17H2,1-2H3,(H,31,32).
What are the key properties of 4-[2-fluoro-4-[5-[2-(methoxymethyl)-3-methyl-4-phenylphenyl]-1,2-oxazol-3-yl]phenoxy]butanoic acid?
4-[2-fluoro-4-[5-[2-(methoxymethyl)-3-methyl-4-phenylphenyl]-1,2-oxazol-3-yl]phenoxy]butanoic acid has a molecular weight of 475.52 g/mol, XLogP of 6.51, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-4-[5-[2-(methoxymethyl)-3-methyl-4-phenylphenyl]-1,2-oxazol-3-yl]phenoxy]butanoic acid is sourced from PubChem (CID 142703542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).