6-chloro-3-phenyl-4-phenylselanyl-3,4-dihydroisochromen-1-one

C21H15ClO2Se — CID 10070365

IUPAC6-chloro-3-phenyl-4-phenylselanyl-3,4-dihydroisochromen-1-one
SMILESO=C1OC(c2ccccc2)C([Se]c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C21H15ClO2Se/c22-15-11-12-17-18(13-15)20(25-16-9-5-2-6-10-16)19(24-21(17)23)14-7-3-1-4-8-14/h1-13,19-20H
InChIKeyMDQFONQIQBBVOD-UHFFFAOYSA-N
MW413.76 g/mol
LogP4.32
Rot. Bonds3

About 6-chloro-3-phenyl-4-phenylselanyl-3,4-dihydroisochromen-1-one

6-chloro-3-phenyl-4-phenylselanyl-3,4-dihydroisochromen-1-one (PubChem CID 10070365) has the molecular formula C21H15ClO2Se and a molecular weight of 413.76 g/mol. Its IUPAC name is 6-chloro-3-phenyl-4-phenylselanyl-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name6-chloro-3-phenyl-4-phenylselanyl-3,4-dihydroisochromen-1-one
PubChem CID10070365
Molecular FormulaC21H15ClO2Se
Molecular Weight413.76 g/mol
Exact Mass413.99
IUPAC Name6-chloro-3-phenyl-4-phenylselanyl-3,4-dihydroisochromen-1-one
SMILESO=C1OC(c2ccccc2)C([Se]c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C21H15ClO2Se/c22-15-11-12-17-18(13-15)20(25-16-9-5-2-6-10-16)19(24-21(17)23)14-7-3-1-4-8-14/h1-13,19-20H
InChIKeyMDQFONQIQBBVOD-UHFFFAOYSA-N
XLogP4.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.76
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-chloro-3-phenyl-4-phenylselanyl-3,4-dihydroisochromen-1-one?
The IUPAC name of 6-chloro-3-phenyl-4-phenylselanyl-3,4-dihydroisochromen-1-one (CID 10070365) is 6-chloro-3-phenyl-4-phenylselanyl-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 6-chloro-3-phenyl-4-phenylselanyl-3,4-dihydroisochromen-1-one?
The canonical SMILES for 6-chloro-3-phenyl-4-phenylselanyl-3,4-dihydroisochromen-1-one is O=C1OC(c2ccccc2)C([Se]c2ccccc2)c2cc(Cl)ccc21.
What is the InChIKey of 6-chloro-3-phenyl-4-phenylselanyl-3,4-dihydroisochromen-1-one?
The InChIKey is MDQFONQIQBBVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClO2Se/c22-15-11-12-17-18(13-15)20(25-16-9-5-2-6-10-16)19(24-21(17)23)14-7-3-1-4-8-14/h1-13,19-20H.
What are the key properties of 6-chloro-3-phenyl-4-phenylselanyl-3,4-dihydroisochromen-1-one?
6-chloro-3-phenyl-4-phenylselanyl-3,4-dihydroisochromen-1-one has a molecular weight of 413.76 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-phenyl-4-phenylselanyl-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 10070365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).