7-hydroxy-7-methyl-3-phenylisochromene-6,8-dione

C16H12O4 — CID 6917370

IUPAC7-hydroxy-7-methyl-3-phenylisochromene-6,8-dione
SMILESCC1(O)C(=O)C=C2C=C(c3ccccc3)OC=C2C1=O
InChIInChI=1S/C16H12O4/c1-16(19)14(17)8-11-7-13(10-5-3-2-4-6-10)20-9-12(11)15(16)18/h2-9,19H,1H3
InChIKeyDCXYAEKVTVHLIE-UHFFFAOYSA-N
MW268.27 g/mol
LogP1.77
Rot. Bonds1

About 7-hydroxy-7-methyl-3-phenylisochromene-6,8-dione

7-hydroxy-7-methyl-3-phenylisochromene-6,8-dione (PubChem CID 6917370) has the molecular formula C16H12O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 7-hydroxy-7-methyl-3-phenylisochromene-6,8-dione.

Molecular Properties

Compound Name7-hydroxy-7-methyl-3-phenylisochromene-6,8-dione
PubChem CID6917370
Molecular FormulaC16H12O4
Molecular Weight268.27 g/mol
Exact Mass268.07
IUPAC Name7-hydroxy-7-methyl-3-phenylisochromene-6,8-dione
SMILESCC1(O)C(=O)C=C2C=C(c3ccccc3)OC=C2C1=O
InChIInChI=1S/C16H12O4/c1-16(19)14(17)8-11-7-13(10-5-3-2-4-6-10)20-9-12(11)15(16)18/h2-9,19H,1H3
InChIKeyDCXYAEKVTVHLIE-UHFFFAOYSA-N
XLogP1.77
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-7-methyl-3-phenylisochromene-6,8-dione?
The IUPAC name of 7-hydroxy-7-methyl-3-phenylisochromene-6,8-dione (CID 6917370) is 7-hydroxy-7-methyl-3-phenylisochromene-6,8-dione.
What is the SMILES notation for 7-hydroxy-7-methyl-3-phenylisochromene-6,8-dione?
The canonical SMILES for 7-hydroxy-7-methyl-3-phenylisochromene-6,8-dione is CC1(O)C(=O)C=C2C=C(c3ccccc3)OC=C2C1=O.
What is the InChIKey of 7-hydroxy-7-methyl-3-phenylisochromene-6,8-dione?
The InChIKey is DCXYAEKVTVHLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O4/c1-16(19)14(17)8-11-7-13(10-5-3-2-4-6-10)20-9-12(11)15(16)18/h2-9,19H,1H3.
What are the key properties of 7-hydroxy-7-methyl-3-phenylisochromene-6,8-dione?
7-hydroxy-7-methyl-3-phenylisochromene-6,8-dione has a molecular weight of 268.27 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-7-methyl-3-phenylisochromene-6,8-dione is sourced from PubChem (CID 6917370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).