2-[4-(1-benzofuran-2-yl)-2-oxo-7-phenylchromen-6-yl]oxyacetonitrile

C25H15NO4 — CID 8670078

IUPAC2-[4-(1-benzofuran-2-yl)-2-oxo-7-phenylchromen-6-yl]oxyacetonitrile
SMILESN#CCOc1cc2c(-c3cc4ccccc4o3)cc(=O)oc2cc1-c1ccccc1
InChIInChI=1S/C25H15NO4/c26-10-11-28-22-14-19-20(23-12-17-8-4-5-9-21(17)29-23)15-25(27)30-24(19)13-18(22)16-6-2-1-3-7-16/h1-9,12-15H,11H2
InChIKeyDSEXHVFKTKLARR-UHFFFAOYSA-N
MW393.40 g/mol
LogP5.78
Rot. Bonds4

About 2-[4-(1-benzofuran-2-yl)-2-oxo-7-phenylchromen-6-yl]oxyacetonitrile

2-[4-(1-benzofuran-2-yl)-2-oxo-7-phenylchromen-6-yl]oxyacetonitrile (PubChem CID 8670078) has the molecular formula C25H15NO4 and a molecular weight of 393.40 g/mol. Its IUPAC name is 2-[4-(1-benzofuran-2-yl)-2-oxo-7-phenylchromen-6-yl]oxyacetonitrile.

Molecular Properties

Compound Name2-[4-(1-benzofuran-2-yl)-2-oxo-7-phenylchromen-6-yl]oxyacetonitrile
PubChem CID8670078
Molecular FormulaC25H15NO4
Molecular Weight393.40 g/mol
Exact Mass393.10
IUPAC Name2-[4-(1-benzofuran-2-yl)-2-oxo-7-phenylchromen-6-yl]oxyacetonitrile
SMILESN#CCOc1cc2c(-c3cc4ccccc4o3)cc(=O)oc2cc1-c1ccccc1
InChIInChI=1S/C25H15NO4/c26-10-11-28-22-14-19-20(23-12-17-8-4-5-9-21(17)29-23)15-25(27)30-24(19)13-18(22)16-6-2-1-3-7-16/h1-9,12-15H,11H2
InChIKeyDSEXHVFKTKLARR-UHFFFAOYSA-N
XLogP5.78
TPSA76.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.40
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzofuran-2-yl)-2-oxo-7-phenylchromen-6-yl]oxyacetonitrile?
The IUPAC name of 2-[4-(1-benzofuran-2-yl)-2-oxo-7-phenylchromen-6-yl]oxyacetonitrile (CID 8670078) is 2-[4-(1-benzofuran-2-yl)-2-oxo-7-phenylchromen-6-yl]oxyacetonitrile.
What is the SMILES notation for 2-[4-(1-benzofuran-2-yl)-2-oxo-7-phenylchromen-6-yl]oxyacetonitrile?
The canonical SMILES for 2-[4-(1-benzofuran-2-yl)-2-oxo-7-phenylchromen-6-yl]oxyacetonitrile is N#CCOc1cc2c(-c3cc4ccccc4o3)cc(=O)oc2cc1-c1ccccc1.
What is the InChIKey of 2-[4-(1-benzofuran-2-yl)-2-oxo-7-phenylchromen-6-yl]oxyacetonitrile?
The InChIKey is DSEXHVFKTKLARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15NO4/c26-10-11-28-22-14-19-20(23-12-17-8-4-5-9-21(17)29-23)15-25(27)30-24(19)13-18(22)16-6-2-1-3-7-16/h1-9,12-15H,11H2.
What are the key properties of 2-[4-(1-benzofuran-2-yl)-2-oxo-7-phenylchromen-6-yl]oxyacetonitrile?
2-[4-(1-benzofuran-2-yl)-2-oxo-7-phenylchromen-6-yl]oxyacetonitrile has a molecular weight of 393.40 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-benzofuran-2-yl)-2-oxo-7-phenylchromen-6-yl]oxyacetonitrile is sourced from PubChem (CID 8670078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).