[4-(7-methoxy-1-benzofuran-2-yl)-2-oxochromen-6-yl] propanoate

C21H16O6 — CID 7295507

IUPAC[4-(7-methoxy-1-benzofuran-2-yl)-2-oxochromen-6-yl] propanoate
SMILESCCC(=O)Oc1ccc2oc(=O)cc(-c3cc4cccc(OC)c4o3)c2c1
InChIInChI=1S/C21H16O6/c1-3-19(22)25-13-7-8-16-14(10-13)15(11-20(23)26-16)18-9-12-5-4-6-17(24-2)21(12)27-18/h4-11H,3H2,1-2H3
InChIKeyWYGLLRLMKTUXLY-UHFFFAOYSA-N
MW364.35 g/mol
LogP4.53
Rot. Bonds4

About [4-(7-methoxy-1-benzofuran-2-yl)-2-oxochromen-6-yl] propanoate

[4-(7-methoxy-1-benzofuran-2-yl)-2-oxochromen-6-yl] propanoate (PubChem CID 7295507) has the molecular formula C21H16O6 and a molecular weight of 364.35 g/mol. Its IUPAC name is [4-(7-methoxy-1-benzofuran-2-yl)-2-oxochromen-6-yl] propanoate.

Molecular Properties

Compound Name[4-(7-methoxy-1-benzofuran-2-yl)-2-oxochromen-6-yl] propanoate
PubChem CID7295507
Molecular FormulaC21H16O6
Molecular Weight364.35 g/mol
Exact Mass364.09
IUPAC Name[4-(7-methoxy-1-benzofuran-2-yl)-2-oxochromen-6-yl] propanoate
SMILESCCC(=O)Oc1ccc2oc(=O)cc(-c3cc4cccc(OC)c4o3)c2c1
InChIInChI=1S/C21H16O6/c1-3-19(22)25-13-7-8-16-14(10-13)15(11-20(23)26-16)18-9-12-5-4-6-17(24-2)21(12)27-18/h4-11H,3H2,1-2H3
InChIKeyWYGLLRLMKTUXLY-UHFFFAOYSA-N
XLogP4.53
TPSA78.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(7-methoxy-1-benzofuran-2-yl)-2-oxochromen-6-yl] propanoate?
The IUPAC name of [4-(7-methoxy-1-benzofuran-2-yl)-2-oxochromen-6-yl] propanoate (CID 7295507) is [4-(7-methoxy-1-benzofuran-2-yl)-2-oxochromen-6-yl] propanoate.
What is the SMILES notation for [4-(7-methoxy-1-benzofuran-2-yl)-2-oxochromen-6-yl] propanoate?
The canonical SMILES for [4-(7-methoxy-1-benzofuran-2-yl)-2-oxochromen-6-yl] propanoate is CCC(=O)Oc1ccc2oc(=O)cc(-c3cc4cccc(OC)c4o3)c2c1.
What is the InChIKey of [4-(7-methoxy-1-benzofuran-2-yl)-2-oxochromen-6-yl] propanoate?
The InChIKey is WYGLLRLMKTUXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O6/c1-3-19(22)25-13-7-8-16-14(10-13)15(11-20(23)26-16)18-9-12-5-4-6-17(24-2)21(12)27-18/h4-11H,3H2,1-2H3.
What are the key properties of [4-(7-methoxy-1-benzofuran-2-yl)-2-oxochromen-6-yl] propanoate?
[4-(7-methoxy-1-benzofuran-2-yl)-2-oxochromen-6-yl] propanoate has a molecular weight of 364.35 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-methoxy-1-benzofuran-2-yl)-2-oxochromen-6-yl] propanoate is sourced from PubChem (CID 7295507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).