(4E,5E)-2-tert-butyl-5-ethylidene-4-(2-hydroxyethylidene)-1,3-benzoxazole-6,7-dione

C15H17NO4 — CID 163847962

IUPAC(4E,5E)-2-tert-butyl-5-ethylidene-4-(2-hydroxyethylidene)-1,3-benzoxazole-6,7-dione
SMILESC/C=C1/C(=O)C(=O)c2oc(C(C)(C)C)nc2/C1=C/CO
InChIInChI=1S/C15H17NO4/c1-5-8-9(6-7-17)10-13(12(19)11(8)18)20-14(16-10)15(2,3)4/h5-6,17H,7H2,1-4H3/b8-5+,9-6+
InChIKeyORVHBHWYTJSVBG-XVYDYJIPSA-N
MW275.30 g/mol
LogP2.06
Rot. Bonds1

About (4E,5E)-2-tert-butyl-5-ethylidene-4-(2-hydroxyethylidene)-1,3-benzoxazole-6,7-dione

(4E,5E)-2-tert-butyl-5-ethylidene-4-(2-hydroxyethylidene)-1,3-benzoxazole-6,7-dione (PubChem CID 163847962) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is (4E,5E)-2-tert-butyl-5-ethylidene-4-(2-hydroxyethylidene)-1,3-benzoxazole-6,7-dione.

Molecular Properties

Compound Name(4E,5E)-2-tert-butyl-5-ethylidene-4-(2-hydroxyethylidene)-1,3-benzoxazole-6,7-dione
PubChem CID163847962
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name(4E,5E)-2-tert-butyl-5-ethylidene-4-(2-hydroxyethylidene)-1,3-benzoxazole-6,7-dione
SMILESC/C=C1/C(=O)C(=O)c2oc(C(C)(C)C)nc2/C1=C/CO
InChIInChI=1S/C15H17NO4/c1-5-8-9(6-7-17)10-13(12(19)11(8)18)20-14(16-10)15(2,3)4/h5-6,17H,7H2,1-4H3/b8-5+,9-6+
InChIKeyORVHBHWYTJSVBG-XVYDYJIPSA-N
XLogP2.06
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E,5E)-2-tert-butyl-5-ethylidene-4-(2-hydroxyethylidene)-1,3-benzoxazole-6,7-dione?
The IUPAC name of (4E,5E)-2-tert-butyl-5-ethylidene-4-(2-hydroxyethylidene)-1,3-benzoxazole-6,7-dione (CID 163847962) is (4E,5E)-2-tert-butyl-5-ethylidene-4-(2-hydroxyethylidene)-1,3-benzoxazole-6,7-dione.
What is the SMILES notation for (4E,5E)-2-tert-butyl-5-ethylidene-4-(2-hydroxyethylidene)-1,3-benzoxazole-6,7-dione?
The canonical SMILES for (4E,5E)-2-tert-butyl-5-ethylidene-4-(2-hydroxyethylidene)-1,3-benzoxazole-6,7-dione is C/C=C1/C(=O)C(=O)c2oc(C(C)(C)C)nc2/C1=C/CO.
What is the InChIKey of (4E,5E)-2-tert-butyl-5-ethylidene-4-(2-hydroxyethylidene)-1,3-benzoxazole-6,7-dione?
The InChIKey is ORVHBHWYTJSVBG-XVYDYJIPSA-N. The full InChI is InChI=1S/C15H17NO4/c1-5-8-9(6-7-17)10-13(12(19)11(8)18)20-14(16-10)15(2,3)4/h5-6,17H,7H2,1-4H3/b8-5+,9-6+.
What are the key properties of (4E,5E)-2-tert-butyl-5-ethylidene-4-(2-hydroxyethylidene)-1,3-benzoxazole-6,7-dione?
(4E,5E)-2-tert-butyl-5-ethylidene-4-(2-hydroxyethylidene)-1,3-benzoxazole-6,7-dione has a molecular weight of 275.30 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5E)-2-tert-butyl-5-ethylidene-4-(2-hydroxyethylidene)-1,3-benzoxazole-6,7-dione is sourced from PubChem (CID 163847962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).