1-methoxy-1'-octylspiro[1H-2-benzofuran-3,3'-pyrrolidine]

C20H31NO2 — CID 24782052

IUPAC1-methoxy-1'-octylspiro[1H-2-benzofuran-3,3'-pyrrolidine]
SMILESCCCCCCCCN1CCC2(C1)OC(OC)c1ccccc12
InChIInChI=1S/C20H31NO2/c1-3-4-5-6-7-10-14-21-15-13-20(16-21)18-12-9-8-11-17(18)19(22-2)23-20/h8-9,11-12,19H,3-7,10,13-16H2,1-2H3
InChIKeyPVYPOQGJHDQGBC-UHFFFAOYSA-N
MW317.47 g/mol
LogP4.62
Rot. Bonds8

About 1-methoxy-1'-octylspiro[1H-2-benzofuran-3,3'-pyrrolidine]

1-methoxy-1'-octylspiro[1H-2-benzofuran-3,3'-pyrrolidine] (PubChem CID 24782052) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is 1-methoxy-1'-octylspiro[1H-2-benzofuran-3,3'-pyrrolidine].

Molecular Properties

Compound Name1-methoxy-1'-octylspiro[1H-2-benzofuran-3,3'-pyrrolidine]
PubChem CID24782052
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Name1-methoxy-1'-octylspiro[1H-2-benzofuran-3,3'-pyrrolidine]
SMILESCCCCCCCCN1CCC2(C1)OC(OC)c1ccccc12
InChIInChI=1S/C20H31NO2/c1-3-4-5-6-7-10-14-21-15-13-20(16-21)18-12-9-8-11-17(18)19(22-2)23-20/h8-9,11-12,19H,3-7,10,13-16H2,1-2H3
InChIKeyPVYPOQGJHDQGBC-UHFFFAOYSA-N
XLogP4.62
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-1'-octylspiro[1H-2-benzofuran-3,3'-pyrrolidine]?
The IUPAC name of 1-methoxy-1'-octylspiro[1H-2-benzofuran-3,3'-pyrrolidine] (CID 24782052) is 1-methoxy-1'-octylspiro[1H-2-benzofuran-3,3'-pyrrolidine].
What is the SMILES notation for 1-methoxy-1'-octylspiro[1H-2-benzofuran-3,3'-pyrrolidine]?
The canonical SMILES for 1-methoxy-1'-octylspiro[1H-2-benzofuran-3,3'-pyrrolidine] is CCCCCCCCN1CCC2(C1)OC(OC)c1ccccc12.
What is the InChIKey of 1-methoxy-1'-octylspiro[1H-2-benzofuran-3,3'-pyrrolidine]?
The InChIKey is PVYPOQGJHDQGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO2/c1-3-4-5-6-7-10-14-21-15-13-20(16-21)18-12-9-8-11-17(18)19(22-2)23-20/h8-9,11-12,19H,3-7,10,13-16H2,1-2H3.
What are the key properties of 1-methoxy-1'-octylspiro[1H-2-benzofuran-3,3'-pyrrolidine]?
1-methoxy-1'-octylspiro[1H-2-benzofuran-3,3'-pyrrolidine] has a molecular weight of 317.47 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-1'-octylspiro[1H-2-benzofuran-3,3'-pyrrolidine] is sourced from PubChem (CID 24782052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).