7a-phenyl-4,7-dihydro-3aH-2-benzofuran-1,3-dione

C14H12O3 — CID 12679904

IUPAC7a-phenyl-4,7-dihydro-3aH-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)C2(c3ccccc3)CC=CCC12
InChIInChI=1S/C14H12O3/c15-12-11-8-4-5-9-14(11,13(16)17-12)10-6-2-1-3-7-10/h1-7,11H,8-9H2
InChIKeyOFWIZCWHBRZEKV-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.97
Rot. Bonds1

About 7a-phenyl-4,7-dihydro-3aH-2-benzofuran-1,3-dione

7a-phenyl-4,7-dihydro-3aH-2-benzofuran-1,3-dione (PubChem CID 12679904) has the molecular formula C14H12O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is 7a-phenyl-4,7-dihydro-3aH-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name7a-phenyl-4,7-dihydro-3aH-2-benzofuran-1,3-dione
PubChem CID12679904
Molecular FormulaC14H12O3
Molecular Weight228.25 g/mol
Exact Mass228.08
IUPAC Name7a-phenyl-4,7-dihydro-3aH-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)C2(c3ccccc3)CC=CCC12
InChIInChI=1S/C14H12O3/c15-12-11-8-4-5-9-14(11,13(16)17-12)10-6-2-1-3-7-10/h1-7,11H,8-9H2
InChIKeyOFWIZCWHBRZEKV-UHFFFAOYSA-N
XLogP1.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7a-phenyl-4,7-dihydro-3aH-2-benzofuran-1,3-dione?
The IUPAC name of 7a-phenyl-4,7-dihydro-3aH-2-benzofuran-1,3-dione (CID 12679904) is 7a-phenyl-4,7-dihydro-3aH-2-benzofuran-1,3-dione.
What is the SMILES notation for 7a-phenyl-4,7-dihydro-3aH-2-benzofuran-1,3-dione?
The canonical SMILES for 7a-phenyl-4,7-dihydro-3aH-2-benzofuran-1,3-dione is O=C1OC(=O)C2(c3ccccc3)CC=CCC12.
What is the InChIKey of 7a-phenyl-4,7-dihydro-3aH-2-benzofuran-1,3-dione?
The InChIKey is OFWIZCWHBRZEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3/c15-12-11-8-4-5-9-14(11,13(16)17-12)10-6-2-1-3-7-10/h1-7,11H,8-9H2.
What are the key properties of 7a-phenyl-4,7-dihydro-3aH-2-benzofuran-1,3-dione?
7a-phenyl-4,7-dihydro-3aH-2-benzofuran-1,3-dione has a molecular weight of 228.25 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-phenyl-4,7-dihydro-3aH-2-benzofuran-1,3-dione is sourced from PubChem (CID 12679904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).