2-(3-fluorophenyl)-1,3-benzoxazole-7-carboxylic acid;2-phenyl-1,3-benzoxazole-7-carboxylic acid

C28H17FN2O6 — CID 158103086

IUPAC2-(3-fluorophenyl)-1,3-benzoxazole-7-carboxylic acid;2-phenyl-1,3-benzoxazole-7-carboxylic acid
SMILESO=C(O)c1cccc2nc(-c3cccc(F)c3)oc12.O=C(O)c1cccc2nc(-c3ccccc3)oc12
InChIInChI=1S/C14H8FNO3.C14H9NO3/c15-9-4-1-3-8(7-9)13-16-11-6-2-5-10(14(17)18)12(11)19-13;16-14(17)10-7-4-8-11-12(10)18-13(15-11)9-5-2-1-3-6-9/h1-7H,(H,17,18);1-8H,(H,16,17)
InChIKeyFPMRPHMHDDUURK-UHFFFAOYSA-N
MW496.45 g/mol
LogP6.53
Rot. Bonds4

About 2-(3-fluorophenyl)-1,3-benzoxazole-7-carboxylic acid;2-phenyl-1,3-benzoxazole-7-carboxylic acid

2-(3-fluorophenyl)-1,3-benzoxazole-7-carboxylic acid;2-phenyl-1,3-benzoxazole-7-carboxylic acid (PubChem CID 158103086) has the molecular formula C28H17FN2O6 and a molecular weight of 496.45 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-1,3-benzoxazole-7-carboxylic acid;2-phenyl-1,3-benzoxazole-7-carboxylic acid.

Molecular Properties

Compound Name2-(3-fluorophenyl)-1,3-benzoxazole-7-carboxylic acid;2-phenyl-1,3-benzoxazole-7-carboxylic acid
PubChem CID158103086
Molecular FormulaC28H17FN2O6
Molecular Weight496.45 g/mol
Exact Mass496.11
IUPAC Name2-(3-fluorophenyl)-1,3-benzoxazole-7-carboxylic acid;2-phenyl-1,3-benzoxazole-7-carboxylic acid
SMILESO=C(O)c1cccc2nc(-c3cccc(F)c3)oc12.O=C(O)c1cccc2nc(-c3ccccc3)oc12
InChIInChI=1S/C14H8FNO3.C14H9NO3/c15-9-4-1-3-8(7-9)13-16-11-6-2-5-10(14(17)18)12(11)19-13;16-14(17)10-7-4-8-11-12(10)18-13(15-11)9-5-2-1-3-6-9/h1-7H,(H,17,18);1-8H,(H,16,17)
InChIKeyFPMRPHMHDDUURK-UHFFFAOYSA-N
XLogP6.53
TPSA126.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.45
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-1,3-benzoxazole-7-carboxylic acid;2-phenyl-1,3-benzoxazole-7-carboxylic acid?
The IUPAC name of 2-(3-fluorophenyl)-1,3-benzoxazole-7-carboxylic acid;2-phenyl-1,3-benzoxazole-7-carboxylic acid (CID 158103086) is 2-(3-fluorophenyl)-1,3-benzoxazole-7-carboxylic acid;2-phenyl-1,3-benzoxazole-7-carboxylic acid.
What is the SMILES notation for 2-(3-fluorophenyl)-1,3-benzoxazole-7-carboxylic acid;2-phenyl-1,3-benzoxazole-7-carboxylic acid?
The canonical SMILES for 2-(3-fluorophenyl)-1,3-benzoxazole-7-carboxylic acid;2-phenyl-1,3-benzoxazole-7-carboxylic acid is O=C(O)c1cccc2nc(-c3cccc(F)c3)oc12.O=C(O)c1cccc2nc(-c3ccccc3)oc12.
What is the InChIKey of 2-(3-fluorophenyl)-1,3-benzoxazole-7-carboxylic acid;2-phenyl-1,3-benzoxazole-7-carboxylic acid?
The InChIKey is FPMRPHMHDDUURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8FNO3.C14H9NO3/c15-9-4-1-3-8(7-9)13-16-11-6-2-5-10(14(17)18)12(11)19-13;16-14(17)10-7-4-8-11-12(10)18-13(15-11)9-5-2-1-3-6-9/h1-7H,(H,17,18);1-8H,(H,16,17).
What are the key properties of 2-(3-fluorophenyl)-1,3-benzoxazole-7-carboxylic acid;2-phenyl-1,3-benzoxazole-7-carboxylic acid?
2-(3-fluorophenyl)-1,3-benzoxazole-7-carboxylic acid;2-phenyl-1,3-benzoxazole-7-carboxylic acid has a molecular weight of 496.45 g/mol, XLogP of 6.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-1,3-benzoxazole-7-carboxylic acid;2-phenyl-1,3-benzoxazole-7-carboxylic acid is sourced from PubChem (CID 158103086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).