(3E)-3-[5-(4-methylphenyl)-2-oxofuran-3-ylidene]-2-benzofuran-1-one

C19H12O4 — CID 7673937

IUPAC(3E)-3-[5-(4-methylphenyl)-2-oxofuran-3-ylidene]-2-benzofuran-1-one
SMILESCc1ccc(C2=C/C(=C3\OC(=O)c4ccccc43)C(=O)O2)cc1
InChIInChI=1S/C19H12O4/c1-11-6-8-12(9-7-11)16-10-15(19(21)22-16)17-13-4-2-3-5-14(13)18(20)23-17/h2-10H,1H3/b17-15+
InChIKeyCQBMKOXFFHRWQN-BMRADRMJSA-N
MW304.30 g/mol
LogP3.47
Rot. Bonds1

About (3E)-3-[5-(4-methylphenyl)-2-oxofuran-3-ylidene]-2-benzofuran-1-one

(3E)-3-[5-(4-methylphenyl)-2-oxofuran-3-ylidene]-2-benzofuran-1-one (PubChem CID 7673937) has the molecular formula C19H12O4 and a molecular weight of 304.30 g/mol. Its IUPAC name is (3E)-3-[5-(4-methylphenyl)-2-oxofuran-3-ylidene]-2-benzofuran-1-one.

Molecular Properties

Compound Name(3E)-3-[5-(4-methylphenyl)-2-oxofuran-3-ylidene]-2-benzofuran-1-one
PubChem CID7673937
Molecular FormulaC19H12O4
Molecular Weight304.30 g/mol
Exact Mass304.07
IUPAC Name(3E)-3-[5-(4-methylphenyl)-2-oxofuran-3-ylidene]-2-benzofuran-1-one
SMILESCc1ccc(C2=C/C(=C3\OC(=O)c4ccccc43)C(=O)O2)cc1
InChIInChI=1S/C19H12O4/c1-11-6-8-12(9-7-11)16-10-15(19(21)22-16)17-13-4-2-3-5-14(13)18(20)23-17/h2-10H,1H3/b17-15+
InChIKeyCQBMKOXFFHRWQN-BMRADRMJSA-N
XLogP3.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[5-(4-methylphenyl)-2-oxofuran-3-ylidene]-2-benzofuran-1-one?
The IUPAC name of (3E)-3-[5-(4-methylphenyl)-2-oxofuran-3-ylidene]-2-benzofuran-1-one (CID 7673937) is (3E)-3-[5-(4-methylphenyl)-2-oxofuran-3-ylidene]-2-benzofuran-1-one.
What is the SMILES notation for (3E)-3-[5-(4-methylphenyl)-2-oxofuran-3-ylidene]-2-benzofuran-1-one?
The canonical SMILES for (3E)-3-[5-(4-methylphenyl)-2-oxofuran-3-ylidene]-2-benzofuran-1-one is Cc1ccc(C2=C/C(=C3\OC(=O)c4ccccc43)C(=O)O2)cc1.
What is the InChIKey of (3E)-3-[5-(4-methylphenyl)-2-oxofuran-3-ylidene]-2-benzofuran-1-one?
The InChIKey is CQBMKOXFFHRWQN-BMRADRMJSA-N. The full InChI is InChI=1S/C19H12O4/c1-11-6-8-12(9-7-11)16-10-15(19(21)22-16)17-13-4-2-3-5-14(13)18(20)23-17/h2-10H,1H3/b17-15+.
What are the key properties of (3E)-3-[5-(4-methylphenyl)-2-oxofuran-3-ylidene]-2-benzofuran-1-one?
(3E)-3-[5-(4-methylphenyl)-2-oxofuran-3-ylidene]-2-benzofuran-1-one has a molecular weight of 304.30 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[5-(4-methylphenyl)-2-oxofuran-3-ylidene]-2-benzofuran-1-one is sourced from PubChem (CID 7673937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).