4-[2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)ethoxy]benzoic acid

C17H15NO5 — CID 82097971

IUPAC4-[2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)ethoxy]benzoic acid
SMILESCc1ccc2oc(=O)n(CCOc3ccc(C(=O)O)cc3)c2c1
InChIInChI=1S/C17H15NO5/c1-11-2-7-15-14(10-11)18(17(21)23-15)8-9-22-13-5-3-12(4-6-13)16(19)20/h2-7,10H,8-9H2,1H3,(H,19,20)
InChIKeyTYDWDMZOCWMONT-UHFFFAOYSA-N
MW313.31 g/mol
LogP2.68
Rot. Bonds5

About 4-[2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)ethoxy]benzoic acid

4-[2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)ethoxy]benzoic acid (PubChem CID 82097971) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is 4-[2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)ethoxy]benzoic acid
PubChem CID82097971
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name4-[2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)ethoxy]benzoic acid
SMILESCc1ccc2oc(=O)n(CCOc3ccc(C(=O)O)cc3)c2c1
InChIInChI=1S/C17H15NO5/c1-11-2-7-15-14(10-11)18(17(21)23-15)8-9-22-13-5-3-12(4-6-13)16(19)20/h2-7,10H,8-9H2,1H3,(H,19,20)
InChIKeyTYDWDMZOCWMONT-UHFFFAOYSA-N
XLogP2.68
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)ethoxy]benzoic acid?
The IUPAC name of 4-[2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)ethoxy]benzoic acid (CID 82097971) is 4-[2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)ethoxy]benzoic acid?
The canonical SMILES for 4-[2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)ethoxy]benzoic acid is Cc1ccc2oc(=O)n(CCOc3ccc(C(=O)O)cc3)c2c1.
What is the InChIKey of 4-[2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)ethoxy]benzoic acid?
The InChIKey is TYDWDMZOCWMONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5/c1-11-2-7-15-14(10-11)18(17(21)23-15)8-9-22-13-5-3-12(4-6-13)16(19)20/h2-7,10H,8-9H2,1H3,(H,19,20).
What are the key properties of 4-[2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)ethoxy]benzoic acid?
4-[2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)ethoxy]benzoic acid has a molecular weight of 313.31 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)ethoxy]benzoic acid is sourced from PubChem (CID 82097971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).