3,3-bis[4-(dimethylamino)phenyl]-6-pyrrolidin-1-yl-2-benzofuran-1-one

C28H31N3O2 — CID 19027485

IUPAC3,3-bis[4-(dimethylamino)phenyl]-6-pyrrolidin-1-yl-2-benzofuran-1-one
SMILESCN(C)c1ccc(C2(c3ccc(N(C)C)cc3)OC(=O)c3cc(N4CCCC4)ccc32)cc1
InChIInChI=1S/C28H31N3O2/c1-29(2)22-11-7-20(8-12-22)28(21-9-13-23(14-10-21)30(3)4)26-16-15-24(31-17-5-6-18-31)19-25(26)27(32)33-28/h7-16,19H,5-6,17-18H2,1-4H3
InChIKeyWGFSNTKSRNEXLZ-UHFFFAOYSA-N
MW441.58 g/mol
LogP4.88
Rot. Bonds5

About 3,3-bis[4-(dimethylamino)phenyl]-6-pyrrolidin-1-yl-2-benzofuran-1-one

3,3-bis[4-(dimethylamino)phenyl]-6-pyrrolidin-1-yl-2-benzofuran-1-one (PubChem CID 19027485) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 3,3-bis[4-(dimethylamino)phenyl]-6-pyrrolidin-1-yl-2-benzofuran-1-one.

Molecular Properties

Compound Name3,3-bis[4-(dimethylamino)phenyl]-6-pyrrolidin-1-yl-2-benzofuran-1-one
PubChem CID19027485
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC Name3,3-bis[4-(dimethylamino)phenyl]-6-pyrrolidin-1-yl-2-benzofuran-1-one
SMILESCN(C)c1ccc(C2(c3ccc(N(C)C)cc3)OC(=O)c3cc(N4CCCC4)ccc32)cc1
InChIInChI=1S/C28H31N3O2/c1-29(2)22-11-7-20(8-12-22)28(21-9-13-23(14-10-21)30(3)4)26-16-15-24(31-17-5-6-18-31)19-25(26)27(32)33-28/h7-16,19H,5-6,17-18H2,1-4H3
InChIKeyWGFSNTKSRNEXLZ-UHFFFAOYSA-N
XLogP4.88
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis[4-(dimethylamino)phenyl]-6-pyrrolidin-1-yl-2-benzofuran-1-one?
The IUPAC name of 3,3-bis[4-(dimethylamino)phenyl]-6-pyrrolidin-1-yl-2-benzofuran-1-one (CID 19027485) is 3,3-bis[4-(dimethylamino)phenyl]-6-pyrrolidin-1-yl-2-benzofuran-1-one.
What is the SMILES notation for 3,3-bis[4-(dimethylamino)phenyl]-6-pyrrolidin-1-yl-2-benzofuran-1-one?
The canonical SMILES for 3,3-bis[4-(dimethylamino)phenyl]-6-pyrrolidin-1-yl-2-benzofuran-1-one is CN(C)c1ccc(C2(c3ccc(N(C)C)cc3)OC(=O)c3cc(N4CCCC4)ccc32)cc1.
What is the InChIKey of 3,3-bis[4-(dimethylamino)phenyl]-6-pyrrolidin-1-yl-2-benzofuran-1-one?
The InChIKey is WGFSNTKSRNEXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-29(2)22-11-7-20(8-12-22)28(21-9-13-23(14-10-21)30(3)4)26-16-15-24(31-17-5-6-18-31)19-25(26)27(32)33-28/h7-16,19H,5-6,17-18H2,1-4H3.
What are the key properties of 3,3-bis[4-(dimethylamino)phenyl]-6-pyrrolidin-1-yl-2-benzofuran-1-one?
3,3-bis[4-(dimethylamino)phenyl]-6-pyrrolidin-1-yl-2-benzofuran-1-one has a molecular weight of 441.58 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis[4-(dimethylamino)phenyl]-6-pyrrolidin-1-yl-2-benzofuran-1-one is sourced from PubChem (CID 19027485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).