6-bromo-4-phenyl-3-phenylselanylchromen-2-one

C21H13BrO2Se — CID 164684629

IUPAC6-bromo-4-phenyl-3-phenylselanylchromen-2-one
SMILESO=c1oc2ccc(Br)cc2c(-c2ccccc2)c1[Se]c1ccccc1
InChIInChI=1S/C21H13BrO2Se/c22-15-11-12-18-17(13-15)19(14-7-3-1-4-8-14)20(21(23)24-18)25-16-9-5-2-6-10-16/h1-13H
InChIKeyCILRJWUOUXOAQB-UHFFFAOYSA-N
MW456.20 g/mol
LogP3.88
Rot. Bonds3

About 6-bromo-4-phenyl-3-phenylselanylchromen-2-one

6-bromo-4-phenyl-3-phenylselanylchromen-2-one (PubChem CID 164684629) has the molecular formula C21H13BrO2Se and a molecular weight of 456.20 g/mol. Its IUPAC name is 6-bromo-4-phenyl-3-phenylselanylchromen-2-one.

Molecular Properties

Compound Name6-bromo-4-phenyl-3-phenylselanylchromen-2-one
PubChem CID164684629
Molecular FormulaC21H13BrO2Se
Molecular Weight456.20 g/mol
Exact Mass455.93
IUPAC Name6-bromo-4-phenyl-3-phenylselanylchromen-2-one
SMILESO=c1oc2ccc(Br)cc2c(-c2ccccc2)c1[Se]c1ccccc1
InChIInChI=1S/C21H13BrO2Se/c22-15-11-12-18-17(13-15)19(14-7-3-1-4-8-14)20(21(23)24-18)25-16-9-5-2-6-10-16/h1-13H
InChIKeyCILRJWUOUXOAQB-UHFFFAOYSA-N
XLogP3.88
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.20
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-phenyl-3-phenylselanylchromen-2-one?
The IUPAC name of 6-bromo-4-phenyl-3-phenylselanylchromen-2-one (CID 164684629) is 6-bromo-4-phenyl-3-phenylselanylchromen-2-one.
What is the SMILES notation for 6-bromo-4-phenyl-3-phenylselanylchromen-2-one?
The canonical SMILES for 6-bromo-4-phenyl-3-phenylselanylchromen-2-one is O=c1oc2ccc(Br)cc2c(-c2ccccc2)c1[Se]c1ccccc1.
What is the InChIKey of 6-bromo-4-phenyl-3-phenylselanylchromen-2-one?
The InChIKey is CILRJWUOUXOAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrO2Se/c22-15-11-12-18-17(13-15)19(14-7-3-1-4-8-14)20(21(23)24-18)25-16-9-5-2-6-10-16/h1-13H.
What are the key properties of 6-bromo-4-phenyl-3-phenylselanylchromen-2-one?
6-bromo-4-phenyl-3-phenylselanylchromen-2-one has a molecular weight of 456.20 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-phenyl-3-phenylselanylchromen-2-one is sourced from PubChem (CID 164684629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).