(4E)-2-(4-bromophenyl)-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one

C17H8BrNO4 — CID 6520135

IUPAC(4E)-2-(4-bromophenyl)-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(Br)cc2)=N/C1=C1/OC(=O)c2ccccc21
InChIInChI=1S/C17H8BrNO4/c18-10-7-5-9(6-8-10)15-19-13(17(21)23-15)14-11-3-1-2-4-12(11)16(20)22-14/h1-8H/b14-13+
InChIKeyVEGQMXULOSKVJX-BUHFOSPRSA-N
MW370.16 g/mol
LogP3.29
Rot. Bonds1

About (4E)-2-(4-bromophenyl)-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one

(4E)-2-(4-bromophenyl)-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one (PubChem CID 6520135) has the molecular formula C17H8BrNO4 and a molecular weight of 370.16 g/mol. Its IUPAC name is (4E)-2-(4-bromophenyl)-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(4-bromophenyl)-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one
PubChem CID6520135
Molecular FormulaC17H8BrNO4
Molecular Weight370.16 g/mol
Exact Mass368.96
IUPAC Name(4E)-2-(4-bromophenyl)-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(Br)cc2)=N/C1=C1/OC(=O)c2ccccc21
InChIInChI=1S/C17H8BrNO4/c18-10-7-5-9(6-8-10)15-19-13(17(21)23-15)14-11-3-1-2-4-12(11)16(20)22-14/h1-8H/b14-13+
InChIKeyVEGQMXULOSKVJX-BUHFOSPRSA-N
XLogP3.29
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.16
LogP ≤ 53.29
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 (4E)-2-(4-bromophenyl)-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(4-bromophenyl)-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one (CID 6520135) is (4E)-2-(4-bromophenyl)-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(4-bromophenyl)-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(4-bromophenyl)-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one is O=C1OC(c2ccc(Br)cc2)=N/C1=C1/OC(=O)c2ccccc21.
What is the InChIKey of (4E)-2-(4-bromophenyl)-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one?
The InChIKey is VEGQMXULOSKVJX-BUHFOSPRSA-N. The full InChI is InChI=1S/C17H8BrNO4/c18-10-7-5-9(6-8-10)15-19-13(17(21)23-15)14-11-3-1-2-4-12(11)16(20)22-14/h1-8H/b14-13+.
What are the key properties of (4E)-2-(4-bromophenyl)-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one?
(4E)-2-(4-bromophenyl)-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one has a molecular weight of 370.16 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(4-bromophenyl)-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one is sourced from PubChem (CID 6520135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).