3-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(2-methylpropoxy)phenyl]methoxy]-2-fluorophenyl]propanoic acid

C25H28FNO5 — CID 127046662

IUPAC3-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(2-methylpropoxy)phenyl]methoxy]-2-fluorophenyl]propanoic acid
SMILESCc1noc(C)c1-c1cc(COc2ccc(CCC(=O)O)c(F)c2)cc(OCC(C)C)c1
InChIInChI=1S/C25H28FNO5/c1-15(2)13-30-22-10-18(9-20(11-22)25-16(3)27-32-17(25)4)14-31-21-7-5-19(23(26)12-21)6-8-24(28)29/h5,7,9-12,15H,6,8,13-14H2,1-4H3,(H,28,29)
InChIKeyBJMZEBLXIDSJDR-UHFFFAOYSA-N
MW441.50 g/mol
LogP5.73
Rot. Bonds10

About 3-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(2-methylpropoxy)phenyl]methoxy]-2-fluorophenyl]propanoic acid

3-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(2-methylpropoxy)phenyl]methoxy]-2-fluorophenyl]propanoic acid (PubChem CID 127046662) has the molecular formula C25H28FNO5 and a molecular weight of 441.50 g/mol. Its IUPAC name is 3-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(2-methylpropoxy)phenyl]methoxy]-2-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(2-methylpropoxy)phenyl]methoxy]-2-fluorophenyl]propanoic acid
PubChem CID127046662
Molecular FormulaC25H28FNO5
Molecular Weight441.50 g/mol
Exact Mass441.20
IUPAC Name3-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(2-methylpropoxy)phenyl]methoxy]-2-fluorophenyl]propanoic acid
SMILESCc1noc(C)c1-c1cc(COc2ccc(CCC(=O)O)c(F)c2)cc(OCC(C)C)c1
InChIInChI=1S/C25H28FNO5/c1-15(2)13-30-22-10-18(9-20(11-22)25-16(3)27-32-17(25)4)14-31-21-7-5-19(23(26)12-21)6-8-24(28)29/h5,7,9-12,15H,6,8,13-14H2,1-4H3,(H,28,29)
InChIKeyBJMZEBLXIDSJDR-UHFFFAOYSA-N
XLogP5.73
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.50
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(2-methylpropoxy)phenyl]methoxy]-2-fluorophenyl]propanoic acid with MolForge

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Related Compounds

Mofezolac
CID 4237
2-[(1S)-5-{3-[(3-methyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 9910188
2-[(1S)-5-{3-[(3,7-dimethyl-1,2-benzoxazol-6-yl)oxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 24776381
3-(3,5-Dimethyl-1,2-Oxazol-4-Yl)-5-[(S)-Hydroxy(Phenyl)methyl]phenol
CID 70699441
Oxfbd03
CID 71624782
(3-{4-[(3-Phenyl-7-propyl-1,2-benzisoxazol-6-yl)oxy]butoxy}phenyl)acetic acid
CID 11753952
2-[(1S)-5-(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy}propoxy)-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 24776380
3-(3,5-Dimethyl-1,2-Oxazol-4-Yl)-5-[(R)-Hydroxy(Phenyl)methyl]phenol
CID 70699440
1-[3-(Dimethyl-1,2-oxazol-4-yl)-5-ethoxyphenyl]ethan-1-ol
CID 54669868
{4-[4-(3-Phenyl-7-propyl-benzo[d]isoxazol-6-yloxy)-butoxy]-phenyl}-acetic acid
CID 10004390
(E)-3-[3-(2-Ethoxy-3,5-diisopropyl-phenyl)-benzo[d]isoxazol-5-yl]-but-2-enoic acid
CID 10158313
5-(2-Hydroxyethyl)-3,4-bis(4-methoxyphenyl)isoxazole
CID 18998922

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(2-methylpropoxy)phenyl]methoxy]-2-fluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(2-methylpropoxy)phenyl]methoxy]-2-fluorophenyl]propanoic acid (CID 127046662) is 3-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(2-methylpropoxy)phenyl]methoxy]-2-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(2-methylpropoxy)phenyl]methoxy]-2-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(2-methylpropoxy)phenyl]methoxy]-2-fluorophenyl]propanoic acid is Cc1noc(C)c1-c1cc(COc2ccc(CCC(=O)O)c(F)c2)cc(OCC(C)C)c1.
What is the InChIKey of 3-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(2-methylpropoxy)phenyl]methoxy]-2-fluorophenyl]propanoic acid?
The InChIKey is BJMZEBLXIDSJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FNO5/c1-15(2)13-30-22-10-18(9-20(11-22)25-16(3)27-32-17(25)4)14-31-21-7-5-19(23(26)12-21)6-8-24(28)29/h5,7,9-12,15H,6,8,13-14H2,1-4H3,(H,28,29).
What are the key properties of 3-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(2-methylpropoxy)phenyl]methoxy]-2-fluorophenyl]propanoic acid?
3-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(2-methylpropoxy)phenyl]methoxy]-2-fluorophenyl]propanoic acid has a molecular weight of 441.50 g/mol, XLogP of 5.73, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(2-methylpropoxy)phenyl]methoxy]-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 127046662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).