3-benzo[e][1]benzofuran-2-yl-6-bromochromen-2-one

C21H11BrO3 — CID 171342724

IUPAC3-benzo[e][1]benzofuran-2-yl-6-bromochromen-2-one
SMILESO=c1oc2ccc(Br)cc2cc1-c1cc2c(ccc3ccccc32)o1
InChIInChI=1S/C21H11BrO3/c22-14-6-8-18-13(9-14)10-17(21(23)25-18)20-11-16-15-4-2-1-3-12(15)5-7-19(16)24-20/h1-11H
InChIKeyLODLYZWXTIJPDJ-UHFFFAOYSA-N
MW391.22 g/mol
LogP6.12
Rot. Bonds1

About 3-benzo[e][1]benzofuran-2-yl-6-bromochromen-2-one

3-benzo[e][1]benzofuran-2-yl-6-bromochromen-2-one (PubChem CID 171342724) has the molecular formula C21H11BrO3 and a molecular weight of 391.22 g/mol. Its IUPAC name is 3-benzo[e][1]benzofuran-2-yl-6-bromochromen-2-one.

Molecular Properties

Compound Name3-benzo[e][1]benzofuran-2-yl-6-bromochromen-2-one
PubChem CID171342724
Molecular FormulaC21H11BrO3
Molecular Weight391.22 g/mol
Exact Mass389.99
IUPAC Name3-benzo[e][1]benzofuran-2-yl-6-bromochromen-2-one
SMILESO=c1oc2ccc(Br)cc2cc1-c1cc2c(ccc3ccccc32)o1
InChIInChI=1S/C21H11BrO3/c22-14-6-8-18-13(9-14)10-17(21(23)25-18)20-11-16-15-4-2-1-3-12(15)5-7-19(16)24-20/h1-11H
InChIKeyLODLYZWXTIJPDJ-UHFFFAOYSA-N
XLogP6.12
TPSA43.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.22
LogP ≤ 56.12
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 3-benzo[e][1]benzofuran-2-yl-6-bromochromen-2-one?
The IUPAC name of 3-benzo[e][1]benzofuran-2-yl-6-bromochromen-2-one (CID 171342724) is 3-benzo[e][1]benzofuran-2-yl-6-bromochromen-2-one.
What is the SMILES notation for 3-benzo[e][1]benzofuran-2-yl-6-bromochromen-2-one?
The canonical SMILES for 3-benzo[e][1]benzofuran-2-yl-6-bromochromen-2-one is O=c1oc2ccc(Br)cc2cc1-c1cc2c(ccc3ccccc32)o1.
What is the InChIKey of 3-benzo[e][1]benzofuran-2-yl-6-bromochromen-2-one?
The InChIKey is LODLYZWXTIJPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11BrO3/c22-14-6-8-18-13(9-14)10-17(21(23)25-18)20-11-16-15-4-2-1-3-12(15)5-7-19(16)24-20/h1-11H.
What are the key properties of 3-benzo[e][1]benzofuran-2-yl-6-bromochromen-2-one?
3-benzo[e][1]benzofuran-2-yl-6-bromochromen-2-one has a molecular weight of 391.22 g/mol, XLogP of 6.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzo[e][1]benzofuran-2-yl-6-bromochromen-2-one is sourced from PubChem (CID 171342724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).