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

C18H11NO4 — CID 6529867

IUPAC(4E)-2-(4-methylphenyl)-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one
SMILESCc1ccc(C2=N/C(=C3/OC(=O)c4ccccc43)C(=O)O2)cc1
InChIInChI=1S/C18H11NO4/c1-10-6-8-11(9-7-10)16-19-14(18(21)23-16)15-12-4-2-3-5-13(12)17(20)22-15/h2-9H,1H3/b15-14+
InChIKeySSRTXRRGKCOELS-CCEZHUSRSA-N
MW305.29 g/mol
LogP2.84
Rot. Bonds1

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

(4E)-2-(4-methylphenyl)-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one (PubChem CID 6529867) has the molecular formula C18H11NO4 and a molecular weight of 305.29 g/mol. Its IUPAC name is (4E)-2-(4-methylphenyl)-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(4-methylphenyl)-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one
PubChem CID6529867
Molecular FormulaC18H11NO4
Molecular Weight305.29 g/mol
Exact Mass305.07
IUPAC Name(4E)-2-(4-methylphenyl)-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one
SMILESCc1ccc(C2=N/C(=C3/OC(=O)c4ccccc43)C(=O)O2)cc1
InChIInChI=1S/C18H11NO4/c1-10-6-8-11(9-7-10)16-19-14(18(21)23-16)15-12-4-2-3-5-13(12)17(20)22-15/h2-9H,1H3/b15-14+
InChIKeySSRTXRRGKCOELS-CCEZHUSRSA-N
XLogP2.84
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 52.84
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-methylphenyl)-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(4-methylphenyl)-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one (CID 6529867) is (4E)-2-(4-methylphenyl)-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(4-methylphenyl)-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(4-methylphenyl)-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one is Cc1ccc(C2=N/C(=C3/OC(=O)c4ccccc43)C(=O)O2)cc1.
What is the InChIKey of (4E)-2-(4-methylphenyl)-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one?
The InChIKey is SSRTXRRGKCOELS-CCEZHUSRSA-N. The full InChI is InChI=1S/C18H11NO4/c1-10-6-8-11(9-7-10)16-19-14(18(21)23-16)15-12-4-2-3-5-13(12)17(20)22-15/h2-9H,1H3/b15-14+.
What are the key properties of (4E)-2-(4-methylphenyl)-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one?
(4E)-2-(4-methylphenyl)-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one has a molecular weight of 305.29 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(4-methylphenyl)-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one is sourced from PubChem (CID 6529867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).