3,3-bis[2,2-bis(4-piperidin-1-ylphenyl)ethenyl]-6-(dimethylamino)-2-benzofuran-1-one

C58H67N5O2 — CID 21299075

IUPAC3,3-bis[2,2-bis(4-piperidin-1-ylphenyl)ethenyl]-6-(dimethylamino)-2-benzofuran-1-one
SMILESCN(C)c1ccc2c(c1)C(=O)OC2(C=C(c1ccc(N2CCCCC2)cc1)c1ccc(N2CCCCC2)cc1)C=C(c1ccc(N2CCCCC2)cc1)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C58H67N5O2/c1-59(2)52-31-32-56-53(41-52)57(64)65-58(56,42-54(44-15-23-48(24-16-44)60-33-7-3-8-34-60)45-17-25-49(26-18-45)61-35-9-4-10-36-61)43-55(46-19-27-50(28-20-46)62-37-11-5-12-38-62)47-21-29-51(30-22-47)63-39-13-6-14-40-63/h15-32,41-43H,3-14,33-40H2,1-2H3
InChIKeyFRKNRSBWJPXUOX-UHFFFAOYSA-N
MW866.21 g/mol
LogP12.34
Rot. Bonds11

About 3,3-bis[2,2-bis(4-piperidin-1-ylphenyl)ethenyl]-6-(dimethylamino)-2-benzofuran-1-one

3,3-bis[2,2-bis(4-piperidin-1-ylphenyl)ethenyl]-6-(dimethylamino)-2-benzofuran-1-one (PubChem CID 21299075) has the molecular formula C58H67N5O2 and a molecular weight of 866.21 g/mol. Its IUPAC name is 3,3-bis[2,2-bis(4-piperidin-1-ylphenyl)ethenyl]-6-(dimethylamino)-2-benzofuran-1-one.

Molecular Properties

Compound Name3,3-bis[2,2-bis(4-piperidin-1-ylphenyl)ethenyl]-6-(dimethylamino)-2-benzofuran-1-one
PubChem CID21299075
Molecular FormulaC58H67N5O2
Molecular Weight866.21 g/mol
Exact Mass865.53
IUPAC Name3,3-bis[2,2-bis(4-piperidin-1-ylphenyl)ethenyl]-6-(dimethylamino)-2-benzofuran-1-one
SMILESCN(C)c1ccc2c(c1)C(=O)OC2(C=C(c1ccc(N2CCCCC2)cc1)c1ccc(N2CCCCC2)cc1)C=C(c1ccc(N2CCCCC2)cc1)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C58H67N5O2/c1-59(2)52-31-32-56-53(41-52)57(64)65-58(56,42-54(44-15-23-48(24-16-44)60-33-7-3-8-34-60)45-17-25-49(26-18-45)61-35-9-4-10-36-61)43-55(46-19-27-50(28-20-46)62-37-11-5-12-38-62)47-21-29-51(30-22-47)63-39-13-6-14-40-63/h15-32,41-43H,3-14,33-40H2,1-2H3
InChIKeyFRKNRSBWJPXUOX-UHFFFAOYSA-N
XLogP12.34
TPSA42.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.21
LogP ≤ 512.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis[2,2-bis(4-piperidin-1-ylphenyl)ethenyl]-6-(dimethylamino)-2-benzofuran-1-one?
The IUPAC name of 3,3-bis[2,2-bis(4-piperidin-1-ylphenyl)ethenyl]-6-(dimethylamino)-2-benzofuran-1-one (CID 21299075) is 3,3-bis[2,2-bis(4-piperidin-1-ylphenyl)ethenyl]-6-(dimethylamino)-2-benzofuran-1-one.
What is the SMILES notation for 3,3-bis[2,2-bis(4-piperidin-1-ylphenyl)ethenyl]-6-(dimethylamino)-2-benzofuran-1-one?
The canonical SMILES for 3,3-bis[2,2-bis(4-piperidin-1-ylphenyl)ethenyl]-6-(dimethylamino)-2-benzofuran-1-one is CN(C)c1ccc2c(c1)C(=O)OC2(C=C(c1ccc(N2CCCCC2)cc1)c1ccc(N2CCCCC2)cc1)C=C(c1ccc(N2CCCCC2)cc1)c1ccc(N2CCCCC2)cc1.
What is the InChIKey of 3,3-bis[2,2-bis(4-piperidin-1-ylphenyl)ethenyl]-6-(dimethylamino)-2-benzofuran-1-one?
The InChIKey is FRKNRSBWJPXUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H67N5O2/c1-59(2)52-31-32-56-53(41-52)57(64)65-58(56,42-54(44-15-23-48(24-16-44)60-33-7-3-8-34-60)45-17-25-49(26-18-45)61-35-9-4-10-36-61)43-55(46-19-27-50(28-20-46)62-37-11-5-12-38-62)47-21-29-51(30-22-47)63-39-13-6-14-40-63/h15-32,41-43H,3-14,33-40H2,1-2H3.
What are the key properties of 3,3-bis[2,2-bis(4-piperidin-1-ylphenyl)ethenyl]-6-(dimethylamino)-2-benzofuran-1-one?
3,3-bis[2,2-bis(4-piperidin-1-ylphenyl)ethenyl]-6-(dimethylamino)-2-benzofuran-1-one has a molecular weight of 866.21 g/mol, XLogP of 12.34, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis[2,2-bis(4-piperidin-1-ylphenyl)ethenyl]-6-(dimethylamino)-2-benzofuran-1-one is sourced from PubChem (CID 21299075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).