oxepan-2-one;phenylselanylbenzene

C18H20O2Se — CID 175535328

IUPACoxepan-2-one;phenylselanylbenzene
SMILESO=C1CCCCCO1.c1ccc([Se]c2ccccc2)cc1
InChIInChI=1S/C12H10Se.C6H10O2/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;7-6-4-2-1-3-5-8-6/h1-10H;1-5H2
InChIKeyDCQKJERFLHMXLD-UHFFFAOYSA-N
MW347.32 g/mol
LogP2.45
Rot. Bonds2

About oxepan-2-one;phenylselanylbenzene

oxepan-2-one;phenylselanylbenzene (PubChem CID 175535328) has the molecular formula C18H20O2Se and a molecular weight of 347.32 g/mol. Its IUPAC name is oxepan-2-one;phenylselanylbenzene.

Molecular Properties

Compound Nameoxepan-2-one;phenylselanylbenzene
PubChem CID175535328
Molecular FormulaC18H20O2Se
Molecular Weight347.32 g/mol
Exact Mass348.06
IUPAC Nameoxepan-2-one;phenylselanylbenzene
SMILESO=C1CCCCCO1.c1ccc([Se]c2ccccc2)cc1
InChIInChI=1S/C12H10Se.C6H10O2/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;7-6-4-2-1-3-5-8-6/h1-10H;1-5H2
InChIKeyDCQKJERFLHMXLD-UHFFFAOYSA-N
XLogP2.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 oxepan-2-one;phenylselanylbenzene?
The IUPAC name of oxepan-2-one;phenylselanylbenzene (CID 175535328) is oxepan-2-one;phenylselanylbenzene.
What is the SMILES notation for oxepan-2-one;phenylselanylbenzene?
The canonical SMILES for oxepan-2-one;phenylselanylbenzene is O=C1CCCCCO1.c1ccc([Se]c2ccccc2)cc1.
What is the InChIKey of oxepan-2-one;phenylselanylbenzene?
The InChIKey is DCQKJERFLHMXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Se.C6H10O2/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;7-6-4-2-1-3-5-8-6/h1-10H;1-5H2.
What are the key properties of oxepan-2-one;phenylselanylbenzene?
oxepan-2-one;phenylselanylbenzene has a molecular weight of 347.32 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oxepan-2-one;phenylselanylbenzene is sourced from PubChem (CID 175535328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).