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

C27H23Cl2NO2 — CID 57397048

IUPAC1'-(1-benzofuran-2-ylmethyl)-1-(3,5-dichlorophenyl)spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESClc1cc(Cl)cc(C2OC3(CCN(Cc4cc5ccccc5o4)CC3)c3ccccc32)c1
InChIInChI=1S/C27H23Cl2NO2/c28-20-13-19(14-21(29)16-20)26-23-6-2-3-7-24(23)27(32-26)9-11-30(12-10-27)17-22-15-18-5-1-4-8-25(18)31-22/h1-8,13-16,26H,9-12,17H2
InChIKeyVHTTWMMNAVRJFP-UHFFFAOYSA-N
MW464.39 g/mol
LogP7.35
Rot. Bonds3

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

1'-(1-benzofuran-2-ylmethyl)-1-(3,5-dichlorophenyl)spiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 57397048) has the molecular formula C27H23Cl2NO2 and a molecular weight of 464.39 g/mol. Its IUPAC name is 1'-(1-benzofuran-2-ylmethyl)-1-(3,5-dichlorophenyl)spiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name1'-(1-benzofuran-2-ylmethyl)-1-(3,5-dichlorophenyl)spiro[1H-2-benzofuran-3,4'-piperidine]
PubChem CID57397048
Molecular FormulaC27H23Cl2NO2
Molecular Weight464.39 g/mol
Exact Mass463.11
IUPAC Name1'-(1-benzofuran-2-ylmethyl)-1-(3,5-dichlorophenyl)spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESClc1cc(Cl)cc(C2OC3(CCN(Cc4cc5ccccc5o4)CC3)c3ccccc32)c1
InChIInChI=1S/C27H23Cl2NO2/c28-20-13-19(14-21(29)16-20)26-23-6-2-3-7-24(23)27(32-26)9-11-30(12-10-27)17-22-15-18-5-1-4-8-25(18)31-22/h1-8,13-16,26H,9-12,17H2
InChIKeyVHTTWMMNAVRJFP-UHFFFAOYSA-N
XLogP7.35
TPSA25.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.39
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1'-(1-benzofuran-2-ylmethyl)-1-(3,5-dichlorophenyl)spiro[1H-2-benzofuran-3,4'-piperidine]?
The IUPAC name of 1'-(1-benzofuran-2-ylmethyl)-1-(3,5-dichlorophenyl)spiro[1H-2-benzofuran-3,4'-piperidine] (CID 57397048) is 1'-(1-benzofuran-2-ylmethyl)-1-(3,5-dichlorophenyl)spiro[1H-2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 1'-(1-benzofuran-2-ylmethyl)-1-(3,5-dichlorophenyl)spiro[1H-2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 1'-(1-benzofuran-2-ylmethyl)-1-(3,5-dichlorophenyl)spiro[1H-2-benzofuran-3,4'-piperidine] is Clc1cc(Cl)cc(C2OC3(CCN(Cc4cc5ccccc5o4)CC3)c3ccccc32)c1.
What is the InChIKey of 1'-(1-benzofuran-2-ylmethyl)-1-(3,5-dichlorophenyl)spiro[1H-2-benzofuran-3,4'-piperidine]?
The InChIKey is VHTTWMMNAVRJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2NO2/c28-20-13-19(14-21(29)16-20)26-23-6-2-3-7-24(23)27(32-26)9-11-30(12-10-27)17-22-15-18-5-1-4-8-25(18)31-22/h1-8,13-16,26H,9-12,17H2.
What are the key properties of 1'-(1-benzofuran-2-ylmethyl)-1-(3,5-dichlorophenyl)spiro[1H-2-benzofuran-3,4'-piperidine]?
1'-(1-benzofuran-2-ylmethyl)-1-(3,5-dichlorophenyl)spiro[1H-2-benzofuran-3,4'-piperidine] has a molecular weight of 464.39 g/mol, XLogP of 7.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(1-benzofuran-2-ylmethyl)-1-(3,5-dichlorophenyl)spiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 57397048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).