1'-(4-phenylbutyl)spiro[1H-benzo[e][2]benzofuran-3,4'-piperidine]

C26H29NO — CID 15548721

IUPAC1'-(4-phenylbutyl)spiro[1H-benzo[e][2]benzofuran-3,4'-piperidine]
SMILESc1ccc(CCCCN2CCC3(CC2)OCc2c3ccc3ccccc23)cc1
InChIInChI=1S/C26H29NO/c1-2-8-21(9-3-1)10-6-7-17-27-18-15-26(16-19-27)25-14-13-22-11-4-5-12-23(22)24(25)20-28-26/h1-5,8-9,11-14H,6-7,10,15-20H2
InChIKeyUNBQZPWOJXNGJG-UHFFFAOYSA-N
MW371.52 g/mol
LogP5.68
Rot. Bonds5

About 1'-(4-phenylbutyl)spiro[1H-benzo[e][2]benzofuran-3,4'-piperidine]

1'-(4-phenylbutyl)spiro[1H-benzo[e][2]benzofuran-3,4'-piperidine] (PubChem CID 15548721) has the molecular formula C26H29NO and a molecular weight of 371.52 g/mol. Its IUPAC name is 1'-(4-phenylbutyl)spiro[1H-benzo[e][2]benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name1'-(4-phenylbutyl)spiro[1H-benzo[e][2]benzofuran-3,4'-piperidine]
PubChem CID15548721
Molecular FormulaC26H29NO
Molecular Weight371.52 g/mol
Exact Mass371.22
IUPAC Name1'-(4-phenylbutyl)spiro[1H-benzo[e][2]benzofuran-3,4'-piperidine]
SMILESc1ccc(CCCCN2CCC3(CC2)OCc2c3ccc3ccccc23)cc1
InChIInChI=1S/C26H29NO/c1-2-8-21(9-3-1)10-6-7-17-27-18-15-26(16-19-27)25-14-13-22-11-4-5-12-23(22)24(25)20-28-26/h1-5,8-9,11-14H,6-7,10,15-20H2
InChIKeyUNBQZPWOJXNGJG-UHFFFAOYSA-N
XLogP5.68
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.52
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'-(4-phenylbutyl)spiro[1H-benzo[e][2]benzofuran-3,4'-piperidine]?
The IUPAC name of 1'-(4-phenylbutyl)spiro[1H-benzo[e][2]benzofuran-3,4'-piperidine] (CID 15548721) is 1'-(4-phenylbutyl)spiro[1H-benzo[e][2]benzofuran-3,4'-piperidine].
What is the SMILES notation for 1'-(4-phenylbutyl)spiro[1H-benzo[e][2]benzofuran-3,4'-piperidine]?
The canonical SMILES for 1'-(4-phenylbutyl)spiro[1H-benzo[e][2]benzofuran-3,4'-piperidine] is c1ccc(CCCCN2CCC3(CC2)OCc2c3ccc3ccccc23)cc1.
What is the InChIKey of 1'-(4-phenylbutyl)spiro[1H-benzo[e][2]benzofuran-3,4'-piperidine]?
The InChIKey is UNBQZPWOJXNGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO/c1-2-8-21(9-3-1)10-6-7-17-27-18-15-26(16-19-27)25-14-13-22-11-4-5-12-23(22)24(25)20-28-26/h1-5,8-9,11-14H,6-7,10,15-20H2.
What are the key properties of 1'-(4-phenylbutyl)spiro[1H-benzo[e][2]benzofuran-3,4'-piperidine]?
1'-(4-phenylbutyl)spiro[1H-benzo[e][2]benzofuran-3,4'-piperidine] has a molecular weight of 371.52 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(4-phenylbutyl)spiro[1H-benzo[e][2]benzofuran-3,4'-piperidine] is sourced from PubChem (CID 15548721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).