4-(1-benzofuran-2-yl)-6-tert-butylchromen-2-one

C21H18O3 — CID 909055

IUPAC4-(1-benzofuran-2-yl)-6-tert-butylchromen-2-one
SMILESCC(C)(C)c1ccc2oc(=O)cc(-c3cc4ccccc4o3)c2c1
InChIInChI=1S/C21H18O3/c1-21(2,3)14-8-9-18-15(11-14)16(12-20(22)24-18)19-10-13-6-4-5-7-17(13)23-19/h4-12H,1-3H3
InChIKeyOAWRGIAYZGZONL-UHFFFAOYSA-N
MW318.37 g/mol
LogP5.50
Rot. Bonds1

About 4-(1-benzofuran-2-yl)-6-tert-butylchromen-2-one

4-(1-benzofuran-2-yl)-6-tert-butylchromen-2-one (PubChem CID 909055) has the molecular formula C21H18O3 and a molecular weight of 318.37 g/mol. Its IUPAC name is 4-(1-benzofuran-2-yl)-6-tert-butylchromen-2-one.

Molecular Properties

Compound Name4-(1-benzofuran-2-yl)-6-tert-butylchromen-2-one
PubChem CID909055
Molecular FormulaC21H18O3
Molecular Weight318.37 g/mol
Exact Mass318.13
IUPAC Name4-(1-benzofuran-2-yl)-6-tert-butylchromen-2-one
SMILESCC(C)(C)c1ccc2oc(=O)cc(-c3cc4ccccc4o3)c2c1
InChIInChI=1S/C21H18O3/c1-21(2,3)14-8-9-18-15(11-14)16(12-20(22)24-18)19-10-13-6-4-5-7-17(13)23-19/h4-12H,1-3H3
InChIKeyOAWRGIAYZGZONL-UHFFFAOYSA-N
XLogP5.50
TPSA43.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.37
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-2-yl)-6-tert-butylchromen-2-one?
The IUPAC name of 4-(1-benzofuran-2-yl)-6-tert-butylchromen-2-one (CID 909055) is 4-(1-benzofuran-2-yl)-6-tert-butylchromen-2-one.
What is the SMILES notation for 4-(1-benzofuran-2-yl)-6-tert-butylchromen-2-one?
The canonical SMILES for 4-(1-benzofuran-2-yl)-6-tert-butylchromen-2-one is CC(C)(C)c1ccc2oc(=O)cc(-c3cc4ccccc4o3)c2c1.
What is the InChIKey of 4-(1-benzofuran-2-yl)-6-tert-butylchromen-2-one?
The InChIKey is OAWRGIAYZGZONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O3/c1-21(2,3)14-8-9-18-15(11-14)16(12-20(22)24-18)19-10-13-6-4-5-7-17(13)23-19/h4-12H,1-3H3.
What are the key properties of 4-(1-benzofuran-2-yl)-6-tert-butylchromen-2-one?
4-(1-benzofuran-2-yl)-6-tert-butylchromen-2-one has a molecular weight of 318.37 g/mol, XLogP of 5.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-2-yl)-6-tert-butylchromen-2-one is sourced from PubChem (CID 909055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).