3-[4-[5-(2-fluorophenoxy)-1,3-oxazol-2-yl]-2,6-dimethylphenoxy]cyclobutane-1-carboxylic acid

C22H20FNO5 — CID 174722273

IUPAC3-[4-[5-(2-fluorophenoxy)-1,3-oxazol-2-yl]-2,6-dimethylphenoxy]cyclobutane-1-carboxylic acid
SMILESCc1cc(-c2ncc(Oc3ccccc3F)o2)cc(C)c1OC1CC(C(=O)O)C1
InChIInChI=1S/C22H20FNO5/c1-12-7-14(8-13(2)20(12)27-16-9-15(10-16)22(25)26)21-24-11-19(29-21)28-18-6-4-3-5-17(18)23/h3-8,11,15-16H,9-10H2,1-2H3,(H,25,26)
InChIKeyYWSAMIBKRFNDPV-UHFFFAOYSA-N
MW397.40 g/mol
LogP5.13
Rot. Bonds6

About 3-[4-[5-(2-fluorophenoxy)-1,3-oxazol-2-yl]-2,6-dimethylphenoxy]cyclobutane-1-carboxylic acid

3-[4-[5-(2-fluorophenoxy)-1,3-oxazol-2-yl]-2,6-dimethylphenoxy]cyclobutane-1-carboxylic acid (PubChem CID 174722273) has the molecular formula C22H20FNO5 and a molecular weight of 397.40 g/mol. Its IUPAC name is 3-[4-[5-(2-fluorophenoxy)-1,3-oxazol-2-yl]-2,6-dimethylphenoxy]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-[5-(2-fluorophenoxy)-1,3-oxazol-2-yl]-2,6-dimethylphenoxy]cyclobutane-1-carboxylic acid
PubChem CID174722273
Molecular FormulaC22H20FNO5
Molecular Weight397.40 g/mol
Exact Mass397.13
IUPAC Name3-[4-[5-(2-fluorophenoxy)-1,3-oxazol-2-yl]-2,6-dimethylphenoxy]cyclobutane-1-carboxylic acid
SMILESCc1cc(-c2ncc(Oc3ccccc3F)o2)cc(C)c1OC1CC(C(=O)O)C1
InChIInChI=1S/C22H20FNO5/c1-12-7-14(8-13(2)20(12)27-16-9-15(10-16)22(25)26)21-24-11-19(29-21)28-18-6-4-3-5-17(18)23/h3-8,11,15-16H,9-10H2,1-2H3,(H,25,26)
InChIKeyYWSAMIBKRFNDPV-UHFFFAOYSA-N
XLogP5.13
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.40
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-[5-(2-fluorophenoxy)-1,3-oxazol-2-yl]-2,6-dimethylphenoxy]cyclobutane-1-carboxylic acid with MolForge

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Related Compounds

N-[(2S)-1-[[2-[4-[3-(cyclopropylmethoxy)phenoxy]phenyl]-1,3-oxazol-5-yl]oxy]propan-2-yl]acetamide
CID 134226781
3-(Methyl-{3-[4-(4-oxazol-2-yl-phenoxy)-phenoxy]-propyl}-amino)-propionic acid
CID 9822092
3-(4-(5-(3-Cyano-4-isopropoxyphenyl)oxazol-2-yl)-3-methylphenyl)propanoic acid
CID 11675496
N-[(2R)-1-[[2-[4-[3-(cyclopropylmethoxy)phenoxy]phenyl]-1,3-oxazol-5-yl]oxy]propan-2-yl]acetamide
CID 134226826
5-Ethoxy-2-(4-methoxyphenyl)-1,3-oxazole
CID 2763518
3-[3,3-dimethyl-5-(1,3-oxazol-2-yl)-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)benzaldehyde
CID 18445398
1-[4-[[2-(4-Fluorophenyl)-1,3-oxazol-5-yl]oxy]phenyl]-2-phenylethanone
CID 58302672
5-(1,3-oxazol-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid
CID 71250476
methyl 5-(1,3-oxazol-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate
CID 71250503
5-(1,3-Oxazol-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid
CID 78053956
Methyl 5-(1,3-oxazol-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzoate
CID 78053961
N-[(2S)-1-[[2-[4-[3-[[(1S)-2,2-difluorocyclopropyl]methoxy]phenoxy]phenyl]-1,3-oxazol-5-yl]oxy]propan-2-yl]acetamide
CID 134226962

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(2-fluorophenoxy)-1,3-oxazol-2-yl]-2,6-dimethylphenoxy]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[4-[5-(2-fluorophenoxy)-1,3-oxazol-2-yl]-2,6-dimethylphenoxy]cyclobutane-1-carboxylic acid (CID 174722273) is 3-[4-[5-(2-fluorophenoxy)-1,3-oxazol-2-yl]-2,6-dimethylphenoxy]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[4-[5-(2-fluorophenoxy)-1,3-oxazol-2-yl]-2,6-dimethylphenoxy]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[4-[5-(2-fluorophenoxy)-1,3-oxazol-2-yl]-2,6-dimethylphenoxy]cyclobutane-1-carboxylic acid is Cc1cc(-c2ncc(Oc3ccccc3F)o2)cc(C)c1OC1CC(C(=O)O)C1.
What is the InChIKey of 3-[4-[5-(2-fluorophenoxy)-1,3-oxazol-2-yl]-2,6-dimethylphenoxy]cyclobutane-1-carboxylic acid?
The InChIKey is YWSAMIBKRFNDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO5/c1-12-7-14(8-13(2)20(12)27-16-9-15(10-16)22(25)26)21-24-11-19(29-21)28-18-6-4-3-5-17(18)23/h3-8,11,15-16H,9-10H2,1-2H3,(H,25,26).
What are the key properties of 3-[4-[5-(2-fluorophenoxy)-1,3-oxazol-2-yl]-2,6-dimethylphenoxy]cyclobutane-1-carboxylic acid?
3-[4-[5-(2-fluorophenoxy)-1,3-oxazol-2-yl]-2,6-dimethylphenoxy]cyclobutane-1-carboxylic acid has a molecular weight of 397.40 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(2-fluorophenoxy)-1,3-oxazol-2-yl]-2,6-dimethylphenoxy]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 174722273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).