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

C26H28FNO5 — CID 127046664

IUPAC3-[4-[[3-cyclopentyloxy-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methoxy]-2-fluorophenyl]propanoic acid
SMILESCc1noc(C)c1-c1cc(COc2ccc(CCC(=O)O)c(F)c2)cc(OC2CCCC2)c1
InChIInChI=1S/C26H28FNO5/c1-16-26(17(2)33-28-16)20-11-18(12-23(13-20)32-21-5-3-4-6-21)15-31-22-9-7-19(24(27)14-22)8-10-25(29)30/h7,9,11-14,21H,3-6,8,10,15H2,1-2H3,(H,29,30)
InChIKeyROSISGLBNXNKRR-UHFFFAOYSA-N
MW453.51 g/mol
LogP6.02
Rot. Bonds9

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

3-[4-[[3-cyclopentyloxy-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methoxy]-2-fluorophenyl]propanoic acid (PubChem CID 127046664) has the molecular formula C26H28FNO5 and a molecular weight of 453.51 g/mol. Its IUPAC name is 3-[4-[[3-cyclopentyloxy-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methoxy]-2-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-cyclopentyloxy-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methoxy]-2-fluorophenyl]propanoic acid
PubChem CID127046664
Molecular FormulaC26H28FNO5
Molecular Weight453.51 g/mol
Exact Mass453.20
IUPAC Name3-[4-[[3-cyclopentyloxy-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methoxy]-2-fluorophenyl]propanoic acid
SMILESCc1noc(C)c1-c1cc(COc2ccc(CCC(=O)O)c(F)c2)cc(OC2CCCC2)c1
InChIInChI=1S/C26H28FNO5/c1-16-26(17(2)33-28-16)20-11-18(12-23(13-20)32-21-5-3-4-6-21)15-31-22-9-7-19(24(27)14-22)8-10-25(29)30/h7,9,11-14,21H,3-6,8,10,15H2,1-2H3,(H,29,30)
InChIKeyROSISGLBNXNKRR-UHFFFAOYSA-N
XLogP6.02
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.51
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-cyclopentyloxy-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methoxy]-2-fluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-cyclopentyloxy-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methoxy]-2-fluorophenyl]propanoic acid (CID 127046664) is 3-[4-[[3-cyclopentyloxy-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methoxy]-2-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-cyclopentyloxy-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methoxy]-2-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-cyclopentyloxy-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methoxy]-2-fluorophenyl]propanoic acid is Cc1noc(C)c1-c1cc(COc2ccc(CCC(=O)O)c(F)c2)cc(OC2CCCC2)c1.
What is the InChIKey of 3-[4-[[3-cyclopentyloxy-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methoxy]-2-fluorophenyl]propanoic acid?
The InChIKey is ROSISGLBNXNKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FNO5/c1-16-26(17(2)33-28-16)20-11-18(12-23(13-20)32-21-5-3-4-6-21)15-31-22-9-7-19(24(27)14-22)8-10-25(29)30/h7,9,11-14,21H,3-6,8,10,15H2,1-2H3,(H,29,30).
What are the key properties of 3-[4-[[3-cyclopentyloxy-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methoxy]-2-fluorophenyl]propanoic acid?
3-[4-[[3-cyclopentyloxy-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methoxy]-2-fluorophenyl]propanoic acid has a molecular weight of 453.51 g/mol, XLogP of 6.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-cyclopentyloxy-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methoxy]-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 127046664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).