(2,6-dibenzoylselenan-2-yl) 4-chlorobenzoate

C26H21ClO4Se — CID 139266539

IUPAC(2,6-dibenzoylselenan-2-yl) 4-chlorobenzoate
SMILESO=C(OC1(C(=O)c2ccccc2)CCCC(C(=O)c2ccccc2)[Se]1)c1ccc(Cl)cc1
InChIInChI=1S/C26H21ClO4Se/c27-21-15-13-20(14-16-21)25(30)31-26(24(29)19-10-5-2-6-11-19)17-7-12-22(32-26)23(28)18-8-3-1-4-9-18/h1-6,8-11,13-16,22H,7,12,17H2
InChIKeyBWNQIWCGAQMVNX-UHFFFAOYSA-N
MW511.86 g/mol
LogP5.64
Rot. Bonds6

About (2,6-dibenzoylselenan-2-yl) 4-chlorobenzoate

(2,6-dibenzoylselenan-2-yl) 4-chlorobenzoate (PubChem CID 139266539) has the molecular formula C26H21ClO4Se and a molecular weight of 511.86 g/mol. Its IUPAC name is (2,6-dibenzoylselenan-2-yl) 4-chlorobenzoate.

Molecular Properties

Compound Name(2,6-dibenzoylselenan-2-yl) 4-chlorobenzoate
PubChem CID139266539
Molecular FormulaC26H21ClO4Se
Molecular Weight511.86 g/mol
Exact Mass512.03
IUPAC Name(2,6-dibenzoylselenan-2-yl) 4-chlorobenzoate
SMILESO=C(OC1(C(=O)c2ccccc2)CCCC(C(=O)c2ccccc2)[Se]1)c1ccc(Cl)cc1
InChIInChI=1S/C26H21ClO4Se/c27-21-15-13-20(14-16-21)25(30)31-26(24(29)19-10-5-2-6-11-19)17-7-12-22(32-26)23(28)18-8-3-1-4-9-18/h1-6,8-11,13-16,22H,7,12,17H2
InChIKeyBWNQIWCGAQMVNX-UHFFFAOYSA-N
XLogP5.64
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.86
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,6-dibenzoylselenan-2-yl) 4-chlorobenzoate?
The IUPAC name of (2,6-dibenzoylselenan-2-yl) 4-chlorobenzoate (CID 139266539) is (2,6-dibenzoylselenan-2-yl) 4-chlorobenzoate.
What is the SMILES notation for (2,6-dibenzoylselenan-2-yl) 4-chlorobenzoate?
The canonical SMILES for (2,6-dibenzoylselenan-2-yl) 4-chlorobenzoate is O=C(OC1(C(=O)c2ccccc2)CCCC(C(=O)c2ccccc2)[Se]1)c1ccc(Cl)cc1.
What is the InChIKey of (2,6-dibenzoylselenan-2-yl) 4-chlorobenzoate?
The InChIKey is BWNQIWCGAQMVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClO4Se/c27-21-15-13-20(14-16-21)25(30)31-26(24(29)19-10-5-2-6-11-19)17-7-12-22(32-26)23(28)18-8-3-1-4-9-18/h1-6,8-11,13-16,22H,7,12,17H2.
What are the key properties of (2,6-dibenzoylselenan-2-yl) 4-chlorobenzoate?
(2,6-dibenzoylselenan-2-yl) 4-chlorobenzoate has a molecular weight of 511.86 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dibenzoylselenan-2-yl) 4-chlorobenzoate is sourced from PubChem (CID 139266539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).