5-chloro-4-phenyl-1,3-benzoxazole-2-carboxylic acid

C14H8ClNO3 — CID 91322563

IUPAC5-chloro-4-phenyl-1,3-benzoxazole-2-carboxylic acid
SMILESO=C(O)c1nc2c(-c3ccccc3)c(Cl)ccc2o1
InChIInChI=1S/C14H8ClNO3/c15-9-6-7-10-12(16-13(19-10)14(17)18)11(9)8-4-2-1-3-5-8/h1-7H,(H,17,18)
InChIKeyVYJFSIVAFFWKGD-UHFFFAOYSA-N
MW273.68 g/mol
LogP3.85
Rot. Bonds2

About 5-chloro-4-phenyl-1,3-benzoxazole-2-carboxylic acid

5-chloro-4-phenyl-1,3-benzoxazole-2-carboxylic acid (PubChem CID 91322563) has the molecular formula C14H8ClNO3 and a molecular weight of 273.68 g/mol. Its IUPAC name is 5-chloro-4-phenyl-1,3-benzoxazole-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-4-phenyl-1,3-benzoxazole-2-carboxylic acid
PubChem CID91322563
Molecular FormulaC14H8ClNO3
Molecular Weight273.68 g/mol
Exact Mass273.02
IUPAC Name5-chloro-4-phenyl-1,3-benzoxazole-2-carboxylic acid
SMILESO=C(O)c1nc2c(-c3ccccc3)c(Cl)ccc2o1
InChIInChI=1S/C14H8ClNO3/c15-9-6-7-10-12(16-13(19-10)14(17)18)11(9)8-4-2-1-3-5-8/h1-7H,(H,17,18)
InChIKeyVYJFSIVAFFWKGD-UHFFFAOYSA-N
XLogP3.85
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.68
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-phenyl-1,3-benzoxazole-2-carboxylic acid?
The IUPAC name of 5-chloro-4-phenyl-1,3-benzoxazole-2-carboxylic acid (CID 91322563) is 5-chloro-4-phenyl-1,3-benzoxazole-2-carboxylic acid.
What is the SMILES notation for 5-chloro-4-phenyl-1,3-benzoxazole-2-carboxylic acid?
The canonical SMILES for 5-chloro-4-phenyl-1,3-benzoxazole-2-carboxylic acid is O=C(O)c1nc2c(-c3ccccc3)c(Cl)ccc2o1.
What is the InChIKey of 5-chloro-4-phenyl-1,3-benzoxazole-2-carboxylic acid?
The InChIKey is VYJFSIVAFFWKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClNO3/c15-9-6-7-10-12(16-13(19-10)14(17)18)11(9)8-4-2-1-3-5-8/h1-7H,(H,17,18).
What are the key properties of 5-chloro-4-phenyl-1,3-benzoxazole-2-carboxylic acid?
5-chloro-4-phenyl-1,3-benzoxazole-2-carboxylic acid has a molecular weight of 273.68 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-phenyl-1,3-benzoxazole-2-carboxylic acid is sourced from PubChem (CID 91322563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).