(4Z)-2-(4-tert-butylphenyl)-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one

C21H17NO4 — CID 171979705

IUPAC(4Z)-2-(4-tert-butylphenyl)-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one
SMILESCC(C)(C)c1ccc(C2=N/C(=C3\OC(=O)c4ccccc43)C(=O)O2)cc1
InChIInChI=1S/C21H17NO4/c1-21(2,3)13-10-8-12(9-11-13)18-22-16(20(24)26-18)17-14-6-4-5-7-15(14)19(23)25-17/h4-11H,1-3H3/b17-16-
InChIKeyXMHWKQARTPADOL-MSUUIHNZSA-N
MW347.37 g/mol
LogP3.83
Rot. Bonds1

About (4Z)-2-(4-tert-butylphenyl)-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one

(4Z)-2-(4-tert-butylphenyl)-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one (PubChem CID 171979705) has the molecular formula C21H17NO4 and a molecular weight of 347.37 g/mol. Its IUPAC name is (4Z)-2-(4-tert-butylphenyl)-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(4-tert-butylphenyl)-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one
PubChem CID171979705
Molecular FormulaC21H17NO4
Molecular Weight347.37 g/mol
Exact Mass347.12
IUPAC Name(4Z)-2-(4-tert-butylphenyl)-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one
SMILESCC(C)(C)c1ccc(C2=N/C(=C3\OC(=O)c4ccccc43)C(=O)O2)cc1
InChIInChI=1S/C21H17NO4/c1-21(2,3)13-10-8-12(9-11-13)18-22-16(20(24)26-18)17-14-6-4-5-7-15(14)19(23)25-17/h4-11H,1-3H3/b17-16-
InChIKeyXMHWKQARTPADOL-MSUUIHNZSA-N
XLogP3.83
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(4-tert-butylphenyl)-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(4-tert-butylphenyl)-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one (CID 171979705) is (4Z)-2-(4-tert-butylphenyl)-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(4-tert-butylphenyl)-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(4-tert-butylphenyl)-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one is CC(C)(C)c1ccc(C2=N/C(=C3\OC(=O)c4ccccc43)C(=O)O2)cc1.
What is the InChIKey of (4Z)-2-(4-tert-butylphenyl)-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one?
The InChIKey is XMHWKQARTPADOL-MSUUIHNZSA-N. The full InChI is InChI=1S/C21H17NO4/c1-21(2,3)13-10-8-12(9-11-13)18-22-16(20(24)26-18)17-14-6-4-5-7-15(14)19(23)25-17/h4-11H,1-3H3/b17-16-.
What are the key properties of (4Z)-2-(4-tert-butylphenyl)-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one?
(4Z)-2-(4-tert-butylphenyl)-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one has a molecular weight of 347.37 g/mol, XLogP of 3.83, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(4-tert-butylphenyl)-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one is sourced from PubChem (CID 171979705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).