2-[[7-chloro-3-(2-fluorophenyl)-1,2-benzoxazol-6-yl]oxy]-3-phenylpropanoic acid

C22H15ClFNO4 — CID 70416091

IUPAC2-[[7-chloro-3-(2-fluorophenyl)-1,2-benzoxazol-6-yl]oxy]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)Oc1ccc2c(-c3ccccc3F)noc2c1Cl
InChIInChI=1S/C22H15ClFNO4/c23-19-17(28-18(22(26)27)12-13-6-2-1-3-7-13)11-10-15-20(25-29-21(15)19)14-8-4-5-9-16(14)24/h1-11,18H,12H2,(H,26,27)
InChIKeyRJFIJLYMFPUNCC-UHFFFAOYSA-N
MW411.82 g/mol
LogP5.36
Rot. Bonds6

About 2-[[7-chloro-3-(2-fluorophenyl)-1,2-benzoxazol-6-yl]oxy]-3-phenylpropanoic acid

2-[[7-chloro-3-(2-fluorophenyl)-1,2-benzoxazol-6-yl]oxy]-3-phenylpropanoic acid (PubChem CID 70416091) has the molecular formula C22H15ClFNO4 and a molecular weight of 411.82 g/mol. Its IUPAC name is 2-[[7-chloro-3-(2-fluorophenyl)-1,2-benzoxazol-6-yl]oxy]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[7-chloro-3-(2-fluorophenyl)-1,2-benzoxazol-6-yl]oxy]-3-phenylpropanoic acid
PubChem CID70416091
Molecular FormulaC22H15ClFNO4
Molecular Weight411.82 g/mol
Exact Mass411.07
IUPAC Name2-[[7-chloro-3-(2-fluorophenyl)-1,2-benzoxazol-6-yl]oxy]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)Oc1ccc2c(-c3ccccc3F)noc2c1Cl
InChIInChI=1S/C22H15ClFNO4/c23-19-17(28-18(22(26)27)12-13-6-2-1-3-7-13)11-10-15-20(25-29-21(15)19)14-8-4-5-9-16(14)24/h1-11,18H,12H2,(H,26,27)
InChIKeyRJFIJLYMFPUNCC-UHFFFAOYSA-N
XLogP5.36
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.82
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-chloro-3-(2-fluorophenyl)-1,2-benzoxazol-6-yl]oxy]-3-phenylpropanoic acid?
The IUPAC name of 2-[[7-chloro-3-(2-fluorophenyl)-1,2-benzoxazol-6-yl]oxy]-3-phenylpropanoic acid (CID 70416091) is 2-[[7-chloro-3-(2-fluorophenyl)-1,2-benzoxazol-6-yl]oxy]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[7-chloro-3-(2-fluorophenyl)-1,2-benzoxazol-6-yl]oxy]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[7-chloro-3-(2-fluorophenyl)-1,2-benzoxazol-6-yl]oxy]-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)Oc1ccc2c(-c3ccccc3F)noc2c1Cl.
What is the InChIKey of 2-[[7-chloro-3-(2-fluorophenyl)-1,2-benzoxazol-6-yl]oxy]-3-phenylpropanoic acid?
The InChIKey is RJFIJLYMFPUNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFNO4/c23-19-17(28-18(22(26)27)12-13-6-2-1-3-7-13)11-10-15-20(25-29-21(15)19)14-8-4-5-9-16(14)24/h1-11,18H,12H2,(H,26,27).
What are the key properties of 2-[[7-chloro-3-(2-fluorophenyl)-1,2-benzoxazol-6-yl]oxy]-3-phenylpropanoic acid?
2-[[7-chloro-3-(2-fluorophenyl)-1,2-benzoxazol-6-yl]oxy]-3-phenylpropanoic acid has a molecular weight of 411.82 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-chloro-3-(2-fluorophenyl)-1,2-benzoxazol-6-yl]oxy]-3-phenylpropanoic acid is sourced from PubChem (CID 70416091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).