3-[3-[[4-(5-tert-butylthiophen-2-yl)-5-(2-fluoro-5-methoxyphenyl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid

C28H28FNO5S — CID 145258945

IUPAC3-[3-[[4-(5-tert-butylthiophen-2-yl)-5-(2-fluoro-5-methoxyphenyl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(F)c(-c2onc(COc3cccc(CCC(=O)O)c3)c2-c2ccc(C(C)(C)C)s2)c1
InChIInChI=1S/C28H28FNO5S/c1-28(2,3)24-12-11-23(36-24)26-22(16-34-19-7-5-6-17(14-19)8-13-25(31)32)30-35-27(26)20-15-18(33-4)9-10-21(20)29/h5-7,9-12,14-15H,8,13,16H2,1-4H3,(H,31,32)
InChIKeyFZNVQUFFMTWUHJ-UHFFFAOYSA-N
MW509.60 g/mol
LogP7.11
Rot. Bonds9

About 3-[3-[[4-(5-tert-butylthiophen-2-yl)-5-(2-fluoro-5-methoxyphenyl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid

3-[3-[[4-(5-tert-butylthiophen-2-yl)-5-(2-fluoro-5-methoxyphenyl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid (PubChem CID 145258945) has the molecular formula C28H28FNO5S and a molecular weight of 509.60 g/mol. Its IUPAC name is 3-[3-[[4-(5-tert-butylthiophen-2-yl)-5-(2-fluoro-5-methoxyphenyl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[4-(5-tert-butylthiophen-2-yl)-5-(2-fluoro-5-methoxyphenyl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid
PubChem CID145258945
Molecular FormulaC28H28FNO5S
Molecular Weight509.60 g/mol
Exact Mass509.17
IUPAC Name3-[3-[[4-(5-tert-butylthiophen-2-yl)-5-(2-fluoro-5-methoxyphenyl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(F)c(-c2onc(COc3cccc(CCC(=O)O)c3)c2-c2ccc(C(C)(C)C)s2)c1
InChIInChI=1S/C28H28FNO5S/c1-28(2,3)24-12-11-23(36-24)26-22(16-34-19-7-5-6-17(14-19)8-13-25(31)32)30-35-27(26)20-15-18(33-4)9-10-21(20)29/h5-7,9-12,14-15H,8,13,16H2,1-4H3,(H,31,32)
InChIKeyFZNVQUFFMTWUHJ-UHFFFAOYSA-N
XLogP7.11
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.60
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[3-[[4-(5-tert-butylthiophen-2-yl)-5-(2-fluoro-5-methoxyphenyl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid with MolForge

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Related Compounds

2-(6-((5-(4-(Trifluoromethyl)phenyl)isoxazol-3-yl)methoxy)benzo[b]thiophen-3-yl)acetic acid
CID 11327951
2-(4-Methyl-6-((5-(4-(trifluoromethyl)phenyl)isoxazol-3-yl)methoxy)benzo[b]thiophen-3-yl)acetic acid
CID 22504815
(E)-3-(4-((2-(3,5-dimethylisoxazol-4-yl)-6-hydroxybenzo-[b]thiophen-3-yl)oxy)-phenyl)acrylic acid
CID 78321759
(5-(Thiophen-2-yl)isoxazol-3-yl)methyl 2,6-difluorobenzoate
CID 8649760
[5-(Thiophen-2-yl)-1,2-oxazol-3-yl]methyl 3-fluorobenzoate
CID 16870177
(5-(2-Fluorophenyl)isoxazol-3-yl)methyl thiophene-2-carboxylate
CID 27370212
(5-(2,4-Difluorophenyl)isoxazol-3-yl)methyl 2-(thiophen-2-yl)acetate
CID 27555356
(5-(Thiophen-2-yl)isoxazol-3-yl)methyl 3-(4-methoxyphenyl)propanoate
CID 8849121
[5-(4-Methylphenyl)-1,2-oxazol-3-yl]methyl thiophene-2-carboxylate
CID 16869511
(5-(4-Methoxyphenyl)isoxazol-3-yl)methyl thiophene-2-carboxylate
CID 16870016
(S)-2-ethoxy-3-(4-((3-methyl-5-(4-(3-methylisoxazol-5-yl)phenyl)thiophen-2-yl)methoxy)phenyl)propionic acid
CID 25008973
2-Ethoxy-3-[4-[[3-methyl-5-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid
CID 68555115

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-(5-tert-butylthiophen-2-yl)-5-(2-fluoro-5-methoxyphenyl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[4-(5-tert-butylthiophen-2-yl)-5-(2-fluoro-5-methoxyphenyl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid (CID 145258945) is 3-[3-[[4-(5-tert-butylthiophen-2-yl)-5-(2-fluoro-5-methoxyphenyl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[4-(5-tert-butylthiophen-2-yl)-5-(2-fluoro-5-methoxyphenyl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[4-(5-tert-butylthiophen-2-yl)-5-(2-fluoro-5-methoxyphenyl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid is COc1ccc(F)c(-c2onc(COc3cccc(CCC(=O)O)c3)c2-c2ccc(C(C)(C)C)s2)c1.
What is the InChIKey of 3-[3-[[4-(5-tert-butylthiophen-2-yl)-5-(2-fluoro-5-methoxyphenyl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid?
The InChIKey is FZNVQUFFMTWUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FNO5S/c1-28(2,3)24-12-11-23(36-24)26-22(16-34-19-7-5-6-17(14-19)8-13-25(31)32)30-35-27(26)20-15-18(33-4)9-10-21(20)29/h5-7,9-12,14-15H,8,13,16H2,1-4H3,(H,31,32).
What are the key properties of 3-[3-[[4-(5-tert-butylthiophen-2-yl)-5-(2-fluoro-5-methoxyphenyl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid?
3-[3-[[4-(5-tert-butylthiophen-2-yl)-5-(2-fluoro-5-methoxyphenyl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid has a molecular weight of 509.60 g/mol, XLogP of 7.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-(5-tert-butylthiophen-2-yl)-5-(2-fluoro-5-methoxyphenyl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 145258945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).