1-methoxy-1'-(4-phenylbutyl)spiro[1H-2-benzofuran-3,3'-pyrrolidine]

C22H27NO2 — CID 24782050

IUPAC1-methoxy-1'-(4-phenylbutyl)spiro[1H-2-benzofuran-3,3'-pyrrolidine]
SMILESCOC1OC2(CCN(CCCCc3ccccc3)C2)c2ccccc21
InChIInChI=1S/C22H27NO2/c1-24-21-19-12-5-6-13-20(19)22(25-21)14-16-23(17-22)15-8-7-11-18-9-3-2-4-10-18/h2-6,9-10,12-13,21H,7-8,11,14-17H2,1H3
InChIKeyFYTIWXPCVXQIHB-UHFFFAOYSA-N
MW337.46 g/mol
LogP4.29
Rot. Bonds6

About 1-methoxy-1'-(4-phenylbutyl)spiro[1H-2-benzofuran-3,3'-pyrrolidine]

1-methoxy-1'-(4-phenylbutyl)spiro[1H-2-benzofuran-3,3'-pyrrolidine] (PubChem CID 24782050) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is 1-methoxy-1'-(4-phenylbutyl)spiro[1H-2-benzofuran-3,3'-pyrrolidine].

Molecular Properties

Compound Name1-methoxy-1'-(4-phenylbutyl)spiro[1H-2-benzofuran-3,3'-pyrrolidine]
PubChem CID24782050
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name1-methoxy-1'-(4-phenylbutyl)spiro[1H-2-benzofuran-3,3'-pyrrolidine]
SMILESCOC1OC2(CCN(CCCCc3ccccc3)C2)c2ccccc21
InChIInChI=1S/C22H27NO2/c1-24-21-19-12-5-6-13-20(19)22(25-21)14-16-23(17-22)15-8-7-11-18-9-3-2-4-10-18/h2-6,9-10,12-13,21H,7-8,11,14-17H2,1H3
InChIKeyFYTIWXPCVXQIHB-UHFFFAOYSA-N
XLogP4.29
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 54.29
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'-(4-phenylbutyl)spiro[1H-2-benzofuran-3,3'-pyrrolidine]?
The IUPAC name of 1-methoxy-1'-(4-phenylbutyl)spiro[1H-2-benzofuran-3,3'-pyrrolidine] (CID 24782050) is 1-methoxy-1'-(4-phenylbutyl)spiro[1H-2-benzofuran-3,3'-pyrrolidine].
What is the SMILES notation for 1-methoxy-1'-(4-phenylbutyl)spiro[1H-2-benzofuran-3,3'-pyrrolidine]?
The canonical SMILES for 1-methoxy-1'-(4-phenylbutyl)spiro[1H-2-benzofuran-3,3'-pyrrolidine] is COC1OC2(CCN(CCCCc3ccccc3)C2)c2ccccc21.
What is the InChIKey of 1-methoxy-1'-(4-phenylbutyl)spiro[1H-2-benzofuran-3,3'-pyrrolidine]?
The InChIKey is FYTIWXPCVXQIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2/c1-24-21-19-12-5-6-13-20(19)22(25-21)14-16-23(17-22)15-8-7-11-18-9-3-2-4-10-18/h2-6,9-10,12-13,21H,7-8,11,14-17H2,1H3.
What are the key properties of 1-methoxy-1'-(4-phenylbutyl)spiro[1H-2-benzofuran-3,3'-pyrrolidine]?
1-methoxy-1'-(4-phenylbutyl)spiro[1H-2-benzofuran-3,3'-pyrrolidine] has a molecular weight of 337.46 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-1'-(4-phenylbutyl)spiro[1H-2-benzofuran-3,3'-pyrrolidine] is sourced from PubChem (CID 24782050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).