(2-oxo-3H-1,3-benzoxazol-6-yl) 4-tert-butylbenzoate

C18H17NO4 — CID 130411398

IUPAC(2-oxo-3H-1,3-benzoxazol-6-yl) 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)Oc2ccc3[nH]c(=O)oc3c2)cc1
InChIInChI=1S/C18H17NO4/c1-18(2,3)12-6-4-11(5-7-12)16(20)22-13-8-9-14-15(10-13)23-17(21)19-14/h4-10H,1-3H3,(H,19,21)
InChIKeyBTNWNWPERXOTNO-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.64
Rot. Bonds2

About (2-oxo-3H-1,3-benzoxazol-6-yl) 4-tert-butylbenzoate

(2-oxo-3H-1,3-benzoxazol-6-yl) 4-tert-butylbenzoate (PubChem CID 130411398) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is (2-oxo-3H-1,3-benzoxazol-6-yl) 4-tert-butylbenzoate.

Molecular Properties

Compound Name(2-oxo-3H-1,3-benzoxazol-6-yl) 4-tert-butylbenzoate
PubChem CID130411398
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name(2-oxo-3H-1,3-benzoxazol-6-yl) 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)Oc2ccc3[nH]c(=O)oc3c2)cc1
InChIInChI=1S/C18H17NO4/c1-18(2,3)12-6-4-11(5-7-12)16(20)22-13-8-9-14-15(10-13)23-17(21)19-14/h4-10H,1-3H3,(H,19,21)
InChIKeyBTNWNWPERXOTNO-UHFFFAOYSA-N
XLogP3.64
TPSA72.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-3H-1,3-benzoxazol-6-yl) 4-tert-butylbenzoate?
The IUPAC name of (2-oxo-3H-1,3-benzoxazol-6-yl) 4-tert-butylbenzoate (CID 130411398) is (2-oxo-3H-1,3-benzoxazol-6-yl) 4-tert-butylbenzoate.
What is the SMILES notation for (2-oxo-3H-1,3-benzoxazol-6-yl) 4-tert-butylbenzoate?
The canonical SMILES for (2-oxo-3H-1,3-benzoxazol-6-yl) 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)Oc2ccc3[nH]c(=O)oc3c2)cc1.
What is the InChIKey of (2-oxo-3H-1,3-benzoxazol-6-yl) 4-tert-butylbenzoate?
The InChIKey is BTNWNWPERXOTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-18(2,3)12-6-4-11(5-7-12)16(20)22-13-8-9-14-15(10-13)23-17(21)19-14/h4-10H,1-3H3,(H,19,21).
What are the key properties of (2-oxo-3H-1,3-benzoxazol-6-yl) 4-tert-butylbenzoate?
(2-oxo-3H-1,3-benzoxazol-6-yl) 4-tert-butylbenzoate has a molecular weight of 311.34 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-3H-1,3-benzoxazol-6-yl) 4-tert-butylbenzoate is sourced from PubChem (CID 130411398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).