ethyl 2-(1,3-dioxoinden-2-yl)-2-phenylethaneperoxoate

C19H16O5 — CID 3054056

IUPACethyl 2-(1,3-dioxoinden-2-yl)-2-phenylethaneperoxoate
SMILESCCOOC(=O)C(c1ccccc1)C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H16O5/c1-2-23-24-19(22)15(12-8-4-3-5-9-12)16-17(20)13-10-6-7-11-14(13)18(16)21/h3-11,15-16H,2H2,1H3
InChIKeyJWVRSBLPLSLYOG-UHFFFAOYSA-N
MW324.33 g/mol
LogP2.96
Rot. Bonds5

About ethyl 2-(1,3-dioxoinden-2-yl)-2-phenylethaneperoxoate

ethyl 2-(1,3-dioxoinden-2-yl)-2-phenylethaneperoxoate (PubChem CID 3054056) has the molecular formula C19H16O5 and a molecular weight of 324.33 g/mol. Its IUPAC name is ethyl 2-(1,3-dioxoinden-2-yl)-2-phenylethaneperoxoate.

Molecular Properties

Compound Nameethyl 2-(1,3-dioxoinden-2-yl)-2-phenylethaneperoxoate
PubChem CID3054056
Molecular FormulaC19H16O5
Molecular Weight324.33 g/mol
Exact Mass324.10
IUPAC Nameethyl 2-(1,3-dioxoinden-2-yl)-2-phenylethaneperoxoate
SMILESCCOOC(=O)C(c1ccccc1)C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H16O5/c1-2-23-24-19(22)15(12-8-4-3-5-9-12)16-17(20)13-10-6-7-11-14(13)18(16)21/h3-11,15-16H,2H2,1H3
InChIKeyJWVRSBLPLSLYOG-UHFFFAOYSA-N
XLogP2.96
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-dioxoinden-2-yl)-2-phenylethaneperoxoate?
The IUPAC name of ethyl 2-(1,3-dioxoinden-2-yl)-2-phenylethaneperoxoate (CID 3054056) is ethyl 2-(1,3-dioxoinden-2-yl)-2-phenylethaneperoxoate.
What is the SMILES notation for ethyl 2-(1,3-dioxoinden-2-yl)-2-phenylethaneperoxoate?
The canonical SMILES for ethyl 2-(1,3-dioxoinden-2-yl)-2-phenylethaneperoxoate is CCOOC(=O)C(c1ccccc1)C1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 2-(1,3-dioxoinden-2-yl)-2-phenylethaneperoxoate?
The InChIKey is JWVRSBLPLSLYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O5/c1-2-23-24-19(22)15(12-8-4-3-5-9-12)16-17(20)13-10-6-7-11-14(13)18(16)21/h3-11,15-16H,2H2,1H3.
What are the key properties of ethyl 2-(1,3-dioxoinden-2-yl)-2-phenylethaneperoxoate?
ethyl 2-(1,3-dioxoinden-2-yl)-2-phenylethaneperoxoate has a molecular weight of 324.33 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-dioxoinden-2-yl)-2-phenylethaneperoxoate is sourced from PubChem (CID 3054056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).