3-[2,2-bis[4-(dimethylamino)phenyl]ethenyl]-5-(dimethylamino)-3H-2-benzofuran-1-one

C28H31N3O2 — CID 70438473

IUPAC3-[2,2-bis[4-(dimethylamino)phenyl]ethenyl]-5-(dimethylamino)-3H-2-benzofuran-1-one
SMILESCN(C)c1ccc(C(=CC2OC(=O)c3ccc(N(C)C)cc32)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C28H31N3O2/c1-29(2)21-11-7-19(8-12-21)25(20-9-13-22(14-10-20)30(3)4)18-27-26-17-23(31(5)6)15-16-24(26)28(32)33-27/h7-18,27H,1-6H3
InChIKeyJVVJZNKKNJJWOV-UHFFFAOYSA-N
MW441.58 g/mol
LogP5.23
Rot. Bonds6

About 3-[2,2-bis[4-(dimethylamino)phenyl]ethenyl]-5-(dimethylamino)-3H-2-benzofuran-1-one

3-[2,2-bis[4-(dimethylamino)phenyl]ethenyl]-5-(dimethylamino)-3H-2-benzofuran-1-one (PubChem CID 70438473) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 3-[2,2-bis[4-(dimethylamino)phenyl]ethenyl]-5-(dimethylamino)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[2,2-bis[4-(dimethylamino)phenyl]ethenyl]-5-(dimethylamino)-3H-2-benzofuran-1-one
PubChem CID70438473
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC Name3-[2,2-bis[4-(dimethylamino)phenyl]ethenyl]-5-(dimethylamino)-3H-2-benzofuran-1-one
SMILESCN(C)c1ccc(C(=CC2OC(=O)c3ccc(N(C)C)cc32)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C28H31N3O2/c1-29(2)21-11-7-19(8-12-21)25(20-9-13-22(14-10-20)30(3)4)18-27-26-17-23(31(5)6)15-16-24(26)28(32)33-27/h7-18,27H,1-6H3
InChIKeyJVVJZNKKNJJWOV-UHFFFAOYSA-N
XLogP5.23
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2,2-bis[4-(dimethylamino)phenyl]ethenyl]-5-(dimethylamino)-3H-2-benzofuran-1-one?
The IUPAC name of 3-[2,2-bis[4-(dimethylamino)phenyl]ethenyl]-5-(dimethylamino)-3H-2-benzofuran-1-one (CID 70438473) is 3-[2,2-bis[4-(dimethylamino)phenyl]ethenyl]-5-(dimethylamino)-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[2,2-bis[4-(dimethylamino)phenyl]ethenyl]-5-(dimethylamino)-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[2,2-bis[4-(dimethylamino)phenyl]ethenyl]-5-(dimethylamino)-3H-2-benzofuran-1-one is CN(C)c1ccc(C(=CC2OC(=O)c3ccc(N(C)C)cc32)c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of 3-[2,2-bis[4-(dimethylamino)phenyl]ethenyl]-5-(dimethylamino)-3H-2-benzofuran-1-one?
The InChIKey is JVVJZNKKNJJWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-29(2)21-11-7-19(8-12-21)25(20-9-13-22(14-10-20)30(3)4)18-27-26-17-23(31(5)6)15-16-24(26)28(32)33-27/h7-18,27H,1-6H3.
What are the key properties of 3-[2,2-bis[4-(dimethylamino)phenyl]ethenyl]-5-(dimethylamino)-3H-2-benzofuran-1-one?
3-[2,2-bis[4-(dimethylamino)phenyl]ethenyl]-5-(dimethylamino)-3H-2-benzofuran-1-one has a molecular weight of 441.58 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-bis[4-(dimethylamino)phenyl]ethenyl]-5-(dimethylamino)-3H-2-benzofuran-1-one is sourced from PubChem (CID 70438473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).