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

C26H29AsN2O2 — CID 87968651

IUPAC3,3-bis[4-(dimethylamino)phenyl]-6-dimethylarsanyl-2-benzofuran-1-one
SMILESCN(C)c1ccc(C2(c3ccc(N(C)C)cc3)OC(=O)c3cc([As](C)C)ccc32)cc1
InChIInChI=1S/C26H29AsN2O2/c1-27(2)20-11-16-24-23(17-20)25(30)31-26(24,18-7-12-21(13-8-18)28(3)4)19-9-14-22(15-10-19)29(5)6/h7-17H,1-6H3
InChIKeyRAOGCFOQIWSWMV-UHFFFAOYSA-N
MW476.45 g/mol
LogP4.24
Rot. Bonds5

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

3,3-bis[4-(dimethylamino)phenyl]-6-dimethylarsanyl-2-benzofuran-1-one (PubChem CID 87968651) has the molecular formula C26H29AsN2O2 and a molecular weight of 476.45 g/mol. Its IUPAC name is 3,3-bis[4-(dimethylamino)phenyl]-6-dimethylarsanyl-2-benzofuran-1-one.

Molecular Properties

Compound Name3,3-bis[4-(dimethylamino)phenyl]-6-dimethylarsanyl-2-benzofuran-1-one
PubChem CID87968651
Molecular FormulaC26H29AsN2O2
Molecular Weight476.45 g/mol
Exact Mass476.14
IUPAC Name3,3-bis[4-(dimethylamino)phenyl]-6-dimethylarsanyl-2-benzofuran-1-one
SMILESCN(C)c1ccc(C2(c3ccc(N(C)C)cc3)OC(=O)c3cc([As](C)C)ccc32)cc1
InChIInChI=1S/C26H29AsN2O2/c1-27(2)20-11-16-24-23(17-20)25(30)31-26(24,18-7-12-21(13-8-18)28(3)4)19-9-14-22(15-10-19)29(5)6/h7-17H,1-6H3
InChIKeyRAOGCFOQIWSWMV-UHFFFAOYSA-N
XLogP4.24
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.45
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis[4-(dimethylamino)phenyl]-6-dimethylarsanyl-2-benzofuran-1-one?
The IUPAC name of 3,3-bis[4-(dimethylamino)phenyl]-6-dimethylarsanyl-2-benzofuran-1-one (CID 87968651) is 3,3-bis[4-(dimethylamino)phenyl]-6-dimethylarsanyl-2-benzofuran-1-one.
What is the SMILES notation for 3,3-bis[4-(dimethylamino)phenyl]-6-dimethylarsanyl-2-benzofuran-1-one?
The canonical SMILES for 3,3-bis[4-(dimethylamino)phenyl]-6-dimethylarsanyl-2-benzofuran-1-one is CN(C)c1ccc(C2(c3ccc(N(C)C)cc3)OC(=O)c3cc([As](C)C)ccc32)cc1.
What is the InChIKey of 3,3-bis[4-(dimethylamino)phenyl]-6-dimethylarsanyl-2-benzofuran-1-one?
The InChIKey is RAOGCFOQIWSWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29AsN2O2/c1-27(2)20-11-16-24-23(17-20)25(30)31-26(24,18-7-12-21(13-8-18)28(3)4)19-9-14-22(15-10-19)29(5)6/h7-17H,1-6H3.
What are the key properties of 3,3-bis[4-(dimethylamino)phenyl]-6-dimethylarsanyl-2-benzofuran-1-one?
3,3-bis[4-(dimethylamino)phenyl]-6-dimethylarsanyl-2-benzofuran-1-one has a molecular weight of 476.45 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis[4-(dimethylamino)phenyl]-6-dimethylarsanyl-2-benzofuran-1-one is sourced from PubChem (CID 87968651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).