5-chloro-1'-(4,4-diphenylbutyl)spiro[3H-1-benzofuran-2,4'-piperidine]

C28H30ClNO — CID 13318086

IUPAC5-chloro-1'-(4,4-diphenylbutyl)spiro[3H-1-benzofuran-2,4'-piperidine]
SMILESClc1ccc2c(c1)CC1(CCN(CCCC(c3ccccc3)c3ccccc3)CC1)O2
InChIInChI=1S/C28H30ClNO/c29-25-13-14-27-24(20-25)21-28(31-27)15-18-30(19-16-28)17-7-12-26(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,13-14,20,26H,7,12,15-19,21H2
InChIKeyAXDDKVMXXHJWBA-UHFFFAOYSA-N
MW432.01 g/mol
LogP6.72
Rot. Bonds6

About 5-chloro-1'-(4,4-diphenylbutyl)spiro[3H-1-benzofuran-2,4'-piperidine]

5-chloro-1'-(4,4-diphenylbutyl)spiro[3H-1-benzofuran-2,4'-piperidine] (PubChem CID 13318086) has the molecular formula C28H30ClNO and a molecular weight of 432.01 g/mol. Its IUPAC name is 5-chloro-1'-(4,4-diphenylbutyl)spiro[3H-1-benzofuran-2,4'-piperidine].

Molecular Properties

Compound Name5-chloro-1'-(4,4-diphenylbutyl)spiro[3H-1-benzofuran-2,4'-piperidine]
PubChem CID13318086
Molecular FormulaC28H30ClNO
Molecular Weight432.01 g/mol
Exact Mass431.20
IUPAC Name5-chloro-1'-(4,4-diphenylbutyl)spiro[3H-1-benzofuran-2,4'-piperidine]
SMILESClc1ccc2c(c1)CC1(CCN(CCCC(c3ccccc3)c3ccccc3)CC1)O2
InChIInChI=1S/C28H30ClNO/c29-25-13-14-27-24(20-25)21-28(31-27)15-18-30(19-16-28)17-7-12-26(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,13-14,20,26H,7,12,15-19,21H2
InChIKeyAXDDKVMXXHJWBA-UHFFFAOYSA-N
XLogP6.72
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.01
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1'-(4,4-diphenylbutyl)spiro[3H-1-benzofuran-2,4'-piperidine]?
The IUPAC name of 5-chloro-1'-(4,4-diphenylbutyl)spiro[3H-1-benzofuran-2,4'-piperidine] (CID 13318086) is 5-chloro-1'-(4,4-diphenylbutyl)spiro[3H-1-benzofuran-2,4'-piperidine].
What is the SMILES notation for 5-chloro-1'-(4,4-diphenylbutyl)spiro[3H-1-benzofuran-2,4'-piperidine]?
The canonical SMILES for 5-chloro-1'-(4,4-diphenylbutyl)spiro[3H-1-benzofuran-2,4'-piperidine] is Clc1ccc2c(c1)CC1(CCN(CCCC(c3ccccc3)c3ccccc3)CC1)O2.
What is the InChIKey of 5-chloro-1'-(4,4-diphenylbutyl)spiro[3H-1-benzofuran-2,4'-piperidine]?
The InChIKey is AXDDKVMXXHJWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClNO/c29-25-13-14-27-24(20-25)21-28(31-27)15-18-30(19-16-28)17-7-12-26(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,13-14,20,26H,7,12,15-19,21H2.
What are the key properties of 5-chloro-1'-(4,4-diphenylbutyl)spiro[3H-1-benzofuran-2,4'-piperidine]?
5-chloro-1'-(4,4-diphenylbutyl)spiro[3H-1-benzofuran-2,4'-piperidine] has a molecular weight of 432.01 g/mol, XLogP of 6.72, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1'-(4,4-diphenylbutyl)spiro[3H-1-benzofuran-2,4'-piperidine] is sourced from PubChem (CID 13318086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).