2-(2,4,5-trimethylfuran-3-yl)-1,3-benzoxazole-7-carboxylic acid

C15H13NO4 — CID 81345647

IUPAC2-(2,4,5-trimethylfuran-3-yl)-1,3-benzoxazole-7-carboxylic acid
SMILESCc1oc(C)c(-c2nc3cccc(C(=O)O)c3o2)c1C
InChIInChI=1S/C15H13NO4/c1-7-8(2)19-9(3)12(7)14-16-11-6-4-5-10(15(17)18)13(11)20-14/h4-6H,1-3H3,(H,17,18)
InChIKeyDBNRBKLMYKDQGF-UHFFFAOYSA-N
MW271.27 g/mol
LogP3.71
Rot. Bonds2

About 2-(2,4,5-trimethylfuran-3-yl)-1,3-benzoxazole-7-carboxylic acid

2-(2,4,5-trimethylfuran-3-yl)-1,3-benzoxazole-7-carboxylic acid (PubChem CID 81345647) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is 2-(2,4,5-trimethylfuran-3-yl)-1,3-benzoxazole-7-carboxylic acid.

Molecular Properties

Compound Name2-(2,4,5-trimethylfuran-3-yl)-1,3-benzoxazole-7-carboxylic acid
PubChem CID81345647
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name2-(2,4,5-trimethylfuran-3-yl)-1,3-benzoxazole-7-carboxylic acid
SMILESCc1oc(C)c(-c2nc3cccc(C(=O)O)c3o2)c1C
InChIInChI=1S/C15H13NO4/c1-7-8(2)19-9(3)12(7)14-16-11-6-4-5-10(15(17)18)13(11)20-14/h4-6H,1-3H3,(H,17,18)
InChIKeyDBNRBKLMYKDQGF-UHFFFAOYSA-N
XLogP3.71
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4,5-trimethylfuran-3-yl)-1,3-benzoxazole-7-carboxylic acid?
The IUPAC name of 2-(2,4,5-trimethylfuran-3-yl)-1,3-benzoxazole-7-carboxylic acid (CID 81345647) is 2-(2,4,5-trimethylfuran-3-yl)-1,3-benzoxazole-7-carboxylic acid.
What is the SMILES notation for 2-(2,4,5-trimethylfuran-3-yl)-1,3-benzoxazole-7-carboxylic acid?
The canonical SMILES for 2-(2,4,5-trimethylfuran-3-yl)-1,3-benzoxazole-7-carboxylic acid is Cc1oc(C)c(-c2nc3cccc(C(=O)O)c3o2)c1C.
What is the InChIKey of 2-(2,4,5-trimethylfuran-3-yl)-1,3-benzoxazole-7-carboxylic acid?
The InChIKey is DBNRBKLMYKDQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4/c1-7-8(2)19-9(3)12(7)14-16-11-6-4-5-10(15(17)18)13(11)20-14/h4-6H,1-3H3,(H,17,18).
What are the key properties of 2-(2,4,5-trimethylfuran-3-yl)-1,3-benzoxazole-7-carboxylic acid?
2-(2,4,5-trimethylfuran-3-yl)-1,3-benzoxazole-7-carboxylic acid has a molecular weight of 271.27 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,5-trimethylfuran-3-yl)-1,3-benzoxazole-7-carboxylic acid is sourced from PubChem (CID 81345647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).