2-[(4-fluorophenyl)methyl]-1,3-benzoxazole-7-carboxylic acid

C15H10FNO3 — CID 81345728

IUPAC2-[(4-fluorophenyl)methyl]-1,3-benzoxazole-7-carboxylic acid
SMILESO=C(O)c1cccc2nc(Cc3ccc(F)cc3)oc12
InChIInChI=1S/C15H10FNO3/c16-10-6-4-9(5-7-10)8-13-17-12-3-1-2-11(15(18)19)14(12)20-13/h1-7H,8H2,(H,18,19)
InChIKeyGUTQIULPOBLPCV-UHFFFAOYSA-N
MW271.25 g/mol
LogP3.26
Rot. Bonds3

About 2-[(4-fluorophenyl)methyl]-1,3-benzoxazole-7-carboxylic acid

2-[(4-fluorophenyl)methyl]-1,3-benzoxazole-7-carboxylic acid (PubChem CID 81345728) has the molecular formula C15H10FNO3 and a molecular weight of 271.25 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-1,3-benzoxazole-7-carboxylic acid.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-1,3-benzoxazole-7-carboxylic acid
PubChem CID81345728
Molecular FormulaC15H10FNO3
Molecular Weight271.25 g/mol
Exact Mass271.06
IUPAC Name2-[(4-fluorophenyl)methyl]-1,3-benzoxazole-7-carboxylic acid
SMILESO=C(O)c1cccc2nc(Cc3ccc(F)cc3)oc12
InChIInChI=1S/C15H10FNO3/c16-10-6-4-9(5-7-10)8-13-17-12-3-1-2-11(15(18)19)14(12)20-13/h1-7H,8H2,(H,18,19)
InChIKeyGUTQIULPOBLPCV-UHFFFAOYSA-N
XLogP3.26
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.25
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-1,3-benzoxazole-7-carboxylic acid?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-1,3-benzoxazole-7-carboxylic acid (CID 81345728) is 2-[(4-fluorophenyl)methyl]-1,3-benzoxazole-7-carboxylic acid.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-1,3-benzoxazole-7-carboxylic acid?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-1,3-benzoxazole-7-carboxylic acid is O=C(O)c1cccc2nc(Cc3ccc(F)cc3)oc12.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-1,3-benzoxazole-7-carboxylic acid?
The InChIKey is GUTQIULPOBLPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FNO3/c16-10-6-4-9(5-7-10)8-13-17-12-3-1-2-11(15(18)19)14(12)20-13/h1-7H,8H2,(H,18,19).
What are the key properties of 2-[(4-fluorophenyl)methyl]-1,3-benzoxazole-7-carboxylic acid?
2-[(4-fluorophenyl)methyl]-1,3-benzoxazole-7-carboxylic acid has a molecular weight of 271.25 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-1,3-benzoxazole-7-carboxylic acid is sourced from PubChem (CID 81345728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).