1'-(dimethylphosphorylmethyl)-1-(4-methylphenyl)spiro[1H-2-benzofuran-3,4'-piperidine]

C22H28NO2P — CID 21493377

IUPAC1'-(dimethylphosphorylmethyl)-1-(4-methylphenyl)spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESCc1ccc(C2OC3(CCN(CP(C)(C)=O)CC3)c3ccccc32)cc1
InChIInChI=1S/C22H28NO2P/c1-17-8-10-18(11-9-17)21-19-6-4-5-7-20(19)22(25-21)12-14-23(15-13-22)16-26(2,3)24/h4-11,21H,12-16H2,1-3H3
InChIKeyKIMKOXPJTAYFDB-UHFFFAOYSA-N
MW369.45 g/mol
LogP4.99
Rot. Bonds3

About 1'-(dimethylphosphorylmethyl)-1-(4-methylphenyl)spiro[1H-2-benzofuran-3,4'-piperidine]

1'-(dimethylphosphorylmethyl)-1-(4-methylphenyl)spiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 21493377) has the molecular formula C22H28NO2P and a molecular weight of 369.45 g/mol. Its IUPAC name is 1'-(dimethylphosphorylmethyl)-1-(4-methylphenyl)spiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name1'-(dimethylphosphorylmethyl)-1-(4-methylphenyl)spiro[1H-2-benzofuran-3,4'-piperidine]
PubChem CID21493377
Molecular FormulaC22H28NO2P
Molecular Weight369.45 g/mol
Exact Mass369.19
IUPAC Name1'-(dimethylphosphorylmethyl)-1-(4-methylphenyl)spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESCc1ccc(C2OC3(CCN(CP(C)(C)=O)CC3)c3ccccc32)cc1
InChIInChI=1S/C22H28NO2P/c1-17-8-10-18(11-9-17)21-19-6-4-5-7-20(19)22(25-21)12-14-23(15-13-22)16-26(2,3)24/h4-11,21H,12-16H2,1-3H3
InChIKeyKIMKOXPJTAYFDB-UHFFFAOYSA-N
XLogP4.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1'-(dimethylphosphorylmethyl)-1-(4-methylphenyl)spiro[1H-2-benzofuran-3,4'-piperidine]?
The IUPAC name of 1'-(dimethylphosphorylmethyl)-1-(4-methylphenyl)spiro[1H-2-benzofuran-3,4'-piperidine] (CID 21493377) is 1'-(dimethylphosphorylmethyl)-1-(4-methylphenyl)spiro[1H-2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 1'-(dimethylphosphorylmethyl)-1-(4-methylphenyl)spiro[1H-2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 1'-(dimethylphosphorylmethyl)-1-(4-methylphenyl)spiro[1H-2-benzofuran-3,4'-piperidine] is Cc1ccc(C2OC3(CCN(CP(C)(C)=O)CC3)c3ccccc32)cc1.
What is the InChIKey of 1'-(dimethylphosphorylmethyl)-1-(4-methylphenyl)spiro[1H-2-benzofuran-3,4'-piperidine]?
The InChIKey is KIMKOXPJTAYFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28NO2P/c1-17-8-10-18(11-9-17)21-19-6-4-5-7-20(19)22(25-21)12-14-23(15-13-22)16-26(2,3)24/h4-11,21H,12-16H2,1-3H3.
What are the key properties of 1'-(dimethylphosphorylmethyl)-1-(4-methylphenyl)spiro[1H-2-benzofuran-3,4'-piperidine]?
1'-(dimethylphosphorylmethyl)-1-(4-methylphenyl)spiro[1H-2-benzofuran-3,4'-piperidine] has a molecular weight of 369.45 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(dimethylphosphorylmethyl)-1-(4-methylphenyl)spiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 21493377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).