ethyl 3-oxo-2-(3-oxo-1H-2-benzofuran-1-yl)-3-phenylpropanoate

C19H16O5 — CID 138972995

IUPACethyl 3-oxo-2-(3-oxo-1H-2-benzofuran-1-yl)-3-phenylpropanoate
SMILESCCOC(=O)C(C(=O)c1ccccc1)C1OC(=O)c2ccccc21
InChIInChI=1S/C19H16O5/c1-2-23-19(22)15(16(20)12-8-4-3-5-9-12)17-13-10-6-7-11-14(13)18(21)24-17/h3-11,15,17H,2H2,1H3
InChIKeyNSLUAECAVXQRDC-UHFFFAOYSA-N
MW324.33 g/mol
LogP2.96
Rot. Bonds5

About ethyl 3-oxo-2-(3-oxo-1H-2-benzofuran-1-yl)-3-phenylpropanoate

ethyl 3-oxo-2-(3-oxo-1H-2-benzofuran-1-yl)-3-phenylpropanoate (PubChem CID 138972995) has the molecular formula C19H16O5 and a molecular weight of 324.33 g/mol. Its IUPAC name is ethyl 3-oxo-2-(3-oxo-1H-2-benzofuran-1-yl)-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3-oxo-2-(3-oxo-1H-2-benzofuran-1-yl)-3-phenylpropanoate
PubChem CID138972995
Molecular FormulaC19H16O5
Molecular Weight324.33 g/mol
Exact Mass324.10
IUPAC Nameethyl 3-oxo-2-(3-oxo-1H-2-benzofuran-1-yl)-3-phenylpropanoate
SMILESCCOC(=O)C(C(=O)c1ccccc1)C1OC(=O)c2ccccc21
InChIInChI=1S/C19H16O5/c1-2-23-19(22)15(16(20)12-8-4-3-5-9-12)17-13-10-6-7-11-14(13)18(21)24-17/h3-11,15,17H,2H2,1H3
InChIKeyNSLUAECAVXQRDC-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': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-2-(3-oxo-1H-2-benzofuran-1-yl)-3-phenylpropanoate?
The IUPAC name of ethyl 3-oxo-2-(3-oxo-1H-2-benzofuran-1-yl)-3-phenylpropanoate (CID 138972995) is ethyl 3-oxo-2-(3-oxo-1H-2-benzofuran-1-yl)-3-phenylpropanoate.
What is the SMILES notation for ethyl 3-oxo-2-(3-oxo-1H-2-benzofuran-1-yl)-3-phenylpropanoate?
The canonical SMILES for ethyl 3-oxo-2-(3-oxo-1H-2-benzofuran-1-yl)-3-phenylpropanoate is CCOC(=O)C(C(=O)c1ccccc1)C1OC(=O)c2ccccc21.
What is the InChIKey of ethyl 3-oxo-2-(3-oxo-1H-2-benzofuran-1-yl)-3-phenylpropanoate?
The InChIKey is NSLUAECAVXQRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O5/c1-2-23-19(22)15(16(20)12-8-4-3-5-9-12)17-13-10-6-7-11-14(13)18(21)24-17/h3-11,15,17H,2H2,1H3.
What are the key properties of ethyl 3-oxo-2-(3-oxo-1H-2-benzofuran-1-yl)-3-phenylpropanoate?
ethyl 3-oxo-2-(3-oxo-1H-2-benzofuran-1-yl)-3-phenylpropanoate 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 3-oxo-2-(3-oxo-1H-2-benzofuran-1-yl)-3-phenylpropanoate is sourced from PubChem (CID 138972995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).