4-(7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)butyl selenocyanate

C19H22N2O3Se — CID 46854849

IUPAC4-(7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)butyl selenocyanate
SMILESCOc1ccc2c(c1)CCCC21CC(=O)N(CCCC[Se]C#N)C1=O
InChIInChI=1S/C19H22N2O3Se/c1-24-15-6-7-16-14(11-15)5-4-8-19(16)12-17(22)21(18(19)23)9-2-3-10-25-13-20/h6-7,11H,2-5,8-10,12H2,1H3
InChIKeyLUBIMIBXRFTWSC-UHFFFAOYSA-N
MW405.36 g/mol
LogP2.41
Rot. Bonds6

About 4-(7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)butyl selenocyanate

4-(7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)butyl selenocyanate (PubChem CID 46854849) has the molecular formula C19H22N2O3Se and a molecular weight of 405.36 g/mol. Its IUPAC name is 4-(7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)butyl selenocyanate.

Molecular Properties

Compound Name4-(7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)butyl selenocyanate
PubChem CID46854849
Molecular FormulaC19H22N2O3Se
Molecular Weight405.36 g/mol
Exact Mass406.08
IUPAC Name4-(7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)butyl selenocyanate
SMILESCOc1ccc2c(c1)CCCC21CC(=O)N(CCCC[Se]C#N)C1=O
InChIInChI=1S/C19H22N2O3Se/c1-24-15-6-7-16-14(11-15)5-4-8-19(16)12-17(22)21(18(19)23)9-2-3-10-25-13-20/h6-7,11H,2-5,8-10,12H2,1H3
InChIKeyLUBIMIBXRFTWSC-UHFFFAOYSA-N
XLogP2.41
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.36
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)butyl selenocyanate?
The IUPAC name of 4-(7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)butyl selenocyanate (CID 46854849) is 4-(7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)butyl selenocyanate.
What is the SMILES notation for 4-(7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)butyl selenocyanate?
The canonical SMILES for 4-(7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)butyl selenocyanate is COc1ccc2c(c1)CCCC21CC(=O)N(CCCC[Se]C#N)C1=O.
What is the InChIKey of 4-(7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)butyl selenocyanate?
The InChIKey is LUBIMIBXRFTWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3Se/c1-24-15-6-7-16-14(11-15)5-4-8-19(16)12-17(22)21(18(19)23)9-2-3-10-25-13-20/h6-7,11H,2-5,8-10,12H2,1H3.
What are the key properties of 4-(7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)butyl selenocyanate?
4-(7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)butyl selenocyanate has a molecular weight of 405.36 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)butyl selenocyanate is sourced from PubChem (CID 46854849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).