2-[7-(4-tert-butylphenyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid

C19H19NO4 — CID 162647489

IUPAC2-[7-(4-tert-butylphenyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid
SMILESCC(C)(C)c1ccc(-c2cccc3c2oc(=O)n3CC(=O)O)cc1
InChIInChI=1S/C19H19NO4/c1-19(2,3)13-9-7-12(8-10-13)14-5-4-6-15-17(14)24-18(23)20(15)11-16(21)22/h4-10H,11H2,1-3H3,(H,21,22)
InChIKeyVVEDVQFQECIDEY-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.64
Rot. Bonds3

About 2-[7-(4-tert-butylphenyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid

2-[7-(4-tert-butylphenyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid (PubChem CID 162647489) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 2-[7-(4-tert-butylphenyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[7-(4-tert-butylphenyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid
PubChem CID162647489
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name2-[7-(4-tert-butylphenyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid
SMILESCC(C)(C)c1ccc(-c2cccc3c2oc(=O)n3CC(=O)O)cc1
InChIInChI=1S/C19H19NO4/c1-19(2,3)13-9-7-12(8-10-13)14-5-4-6-15-17(14)24-18(23)20(15)11-16(21)22/h4-10H,11H2,1-3H3,(H,21,22)
InChIKeyVVEDVQFQECIDEY-UHFFFAOYSA-N
XLogP3.64
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-tert-butylphenyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid?
The IUPAC name of 2-[7-(4-tert-butylphenyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid (CID 162647489) is 2-[7-(4-tert-butylphenyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid.
What is the SMILES notation for 2-[7-(4-tert-butylphenyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid?
The canonical SMILES for 2-[7-(4-tert-butylphenyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid is CC(C)(C)c1ccc(-c2cccc3c2oc(=O)n3CC(=O)O)cc1.
What is the InChIKey of 2-[7-(4-tert-butylphenyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid?
The InChIKey is VVEDVQFQECIDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-19(2,3)13-9-7-12(8-10-13)14-5-4-6-15-17(14)24-18(23)20(15)11-16(21)22/h4-10H,11H2,1-3H3,(H,21,22).
What are the key properties of 2-[7-(4-tert-butylphenyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid?
2-[7-(4-tert-butylphenyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid has a molecular weight of 325.36 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4-tert-butylphenyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid is sourced from PubChem (CID 162647489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).