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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Related Compounds

3-Benzyl-5-methyl-3H-benzooxazol-2-one
CID 1087842
3-(2-Methoxy-benzyl)-5-methyl-3H-benzooxazol-2-one
CID 851211
ethyl 2-(5-methyl-2-oxobenzo[d]oxazol-3(2H)-yl)acetate
CID 2056744
2-[5-(3-methoxyphenyl)-2-oxo-1,3-benzoxazol-3-yl]-N-methyl-N-phenylacetamide
CID 70689088
3-[2-(Methylphenylamino)-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]benzoxazole-2(3H)-one
CID 70693298
2-[5-(4-methoxyphenyl)-2-oxo-1,3-benzoxazol-3-yl]-N-methyl-N-phenylacetamide
CID 70695397
N-methyl-2-[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-3-yl]-N-phenylacetamide
CID 70697418
5-Methyl-3-(2-o-tolyloxy-ethyl)-3H-benzooxazol-2-one
CID 851216
N-(3,4-Dimethyl-phenyl)-2-(2-oxo-benzooxazol-3-yl)-acetamide
CID 969749
5-Methyl-3-[3-(2-methylphenoxy)propyl]-1,3-benzoxazol-2-one
CID 2130277
2-(2-oxo-1,3-benzoxazol-3-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 2973944
N-(3,4-dimethylphenyl)-N-ethyl-2-(2-oxo-1,3-benzoxazol-3(2H)-yl)acetamide
CID 4142440

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).