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

C15H9ClFNO4 — CID 13015757

IUPAC2-[[7-chloro-3-(3-fluorophenyl)-1,2-benzoxazol-6-yl]oxy]acetic acid
SMILESO=C(O)COc1ccc2c(-c3cccc(F)c3)noc2c1Cl
InChIInChI=1S/C15H9ClFNO4/c16-13-11(21-7-12(19)20)5-4-10-14(18-22-15(10)13)8-2-1-3-9(17)6-8/h1-6H,7H2,(H,19,20)
InChIKeyMKEDFLRHVWXNCR-UHFFFAOYSA-N
MW321.69 g/mol
LogP3.75
Rot. Bonds4

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

2-[[7-chloro-3-(3-fluorophenyl)-1,2-benzoxazol-6-yl]oxy]acetic acid (PubChem CID 13015757) has the molecular formula C15H9ClFNO4 and a molecular weight of 321.69 g/mol. Its IUPAC name is 2-[[7-chloro-3-(3-fluorophenyl)-1,2-benzoxazol-6-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[7-chloro-3-(3-fluorophenyl)-1,2-benzoxazol-6-yl]oxy]acetic acid
PubChem CID13015757
Molecular FormulaC15H9ClFNO4
Molecular Weight321.69 g/mol
Exact Mass321.02
IUPAC Name2-[[7-chloro-3-(3-fluorophenyl)-1,2-benzoxazol-6-yl]oxy]acetic acid
SMILESO=C(O)COc1ccc2c(-c3cccc(F)c3)noc2c1Cl
InChIInChI=1S/C15H9ClFNO4/c16-13-11(21-7-12(19)20)5-4-10-14(18-22-15(10)13)8-2-1-3-9(17)6-8/h1-6H,7H2,(H,19,20)
InChIKeyMKEDFLRHVWXNCR-UHFFFAOYSA-N
XLogP3.75
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.69
LogP ≤ 53.75
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-(3-fluorophenyl)-1,2-benzoxazol-6-yl]oxy]acetic acid?
The IUPAC name of 2-[[7-chloro-3-(3-fluorophenyl)-1,2-benzoxazol-6-yl]oxy]acetic acid (CID 13015757) is 2-[[7-chloro-3-(3-fluorophenyl)-1,2-benzoxazol-6-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[7-chloro-3-(3-fluorophenyl)-1,2-benzoxazol-6-yl]oxy]acetic acid?
The canonical SMILES for 2-[[7-chloro-3-(3-fluorophenyl)-1,2-benzoxazol-6-yl]oxy]acetic acid is O=C(O)COc1ccc2c(-c3cccc(F)c3)noc2c1Cl.
What is the InChIKey of 2-[[7-chloro-3-(3-fluorophenyl)-1,2-benzoxazol-6-yl]oxy]acetic acid?
The InChIKey is MKEDFLRHVWXNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClFNO4/c16-13-11(21-7-12(19)20)5-4-10-14(18-22-15(10)13)8-2-1-3-9(17)6-8/h1-6H,7H2,(H,19,20).
What are the key properties of 2-[[7-chloro-3-(3-fluorophenyl)-1,2-benzoxazol-6-yl]oxy]acetic acid?
2-[[7-chloro-3-(3-fluorophenyl)-1,2-benzoxazol-6-yl]oxy]acetic acid has a molecular weight of 321.69 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-chloro-3-(3-fluorophenyl)-1,2-benzoxazol-6-yl]oxy]acetic acid is sourced from PubChem (CID 13015757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).