5-(3-phenylprop-2-ynoyl)-2-benzofuran-1,3-dione

C17H8O4 — CID 87394910

IUPAC5-(3-phenylprop-2-ynoyl)-2-benzofuran-1,3-dione
SMILESO=C(C#Cc1ccccc1)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C17H8O4/c18-15(9-6-11-4-2-1-3-5-11)12-7-8-13-14(10-12)17(20)21-16(13)19/h1-5,7-8,10H
InChIKeyPIJHMKDKKSQWJW-UHFFFAOYSA-N
MW276.25 g/mol
LogP2.23
Rot. Bonds1

About 5-(3-phenylprop-2-ynoyl)-2-benzofuran-1,3-dione

5-(3-phenylprop-2-ynoyl)-2-benzofuran-1,3-dione (PubChem CID 87394910) has the molecular formula C17H8O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is 5-(3-phenylprop-2-ynoyl)-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-(3-phenylprop-2-ynoyl)-2-benzofuran-1,3-dione
PubChem CID87394910
Molecular FormulaC17H8O4
Molecular Weight276.25 g/mol
Exact Mass276.04
IUPAC Name5-(3-phenylprop-2-ynoyl)-2-benzofuran-1,3-dione
SMILESO=C(C#Cc1ccccc1)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C17H8O4/c18-15(9-6-11-4-2-1-3-5-11)12-7-8-13-14(10-12)17(20)21-16(13)19/h1-5,7-8,10H
InChIKeyPIJHMKDKKSQWJW-UHFFFAOYSA-N
XLogP2.23
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-phenylprop-2-ynoyl)-2-benzofuran-1,3-dione?
The IUPAC name of 5-(3-phenylprop-2-ynoyl)-2-benzofuran-1,3-dione (CID 87394910) is 5-(3-phenylprop-2-ynoyl)-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-(3-phenylprop-2-ynoyl)-2-benzofuran-1,3-dione?
The canonical SMILES for 5-(3-phenylprop-2-ynoyl)-2-benzofuran-1,3-dione is O=C(C#Cc1ccccc1)c1ccc2c(c1)C(=O)OC2=O.
What is the InChIKey of 5-(3-phenylprop-2-ynoyl)-2-benzofuran-1,3-dione?
The InChIKey is PIJHMKDKKSQWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8O4/c18-15(9-6-11-4-2-1-3-5-11)12-7-8-13-14(10-12)17(20)21-16(13)19/h1-5,7-8,10H.
What are the key properties of 5-(3-phenylprop-2-ynoyl)-2-benzofuran-1,3-dione?
5-(3-phenylprop-2-ynoyl)-2-benzofuran-1,3-dione has a molecular weight of 276.25 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-phenylprop-2-ynoyl)-2-benzofuran-1,3-dione is sourced from PubChem (CID 87394910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).