3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-2-[4-(dimethylamino)phenyl]-4-hydroxy-2H-pyrrol-5-one

C25H27N3O4 — CID 5176213

IUPAC3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-2-[4-(dimethylamino)phenyl]-4-hydroxy-2H-pyrrol-5-one
SMILESCN(C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)C1c1ccc(N(C)C)cc1
InChIInChI=1S/C25H27N3O4/c1-26(2)13-14-28-22(16-9-11-18(12-10-16)27(3)4)21(24(30)25(28)31)23(29)20-15-17-7-5-6-8-19(17)32-20/h5-12,15,22,30H,13-14H2,1-4H3
InChIKeyVKBNBFPIOKXPLA-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.64
Rot. Bonds7

About 3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-2-[4-(dimethylamino)phenyl]-4-hydroxy-2H-pyrrol-5-one

3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-2-[4-(dimethylamino)phenyl]-4-hydroxy-2H-pyrrol-5-one (PubChem CID 5176213) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-2-[4-(dimethylamino)phenyl]-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-2-[4-(dimethylamino)phenyl]-4-hydroxy-2H-pyrrol-5-one
PubChem CID5176213
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-2-[4-(dimethylamino)phenyl]-4-hydroxy-2H-pyrrol-5-one
SMILESCN(C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)C1c1ccc(N(C)C)cc1
InChIInChI=1S/C25H27N3O4/c1-26(2)13-14-28-22(16-9-11-18(12-10-16)27(3)4)21(24(30)25(28)31)23(29)20-15-17-7-5-6-8-19(17)32-20/h5-12,15,22,30H,13-14H2,1-4H3
InChIKeyVKBNBFPIOKXPLA-UHFFFAOYSA-N
XLogP3.64
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-2-[4-(dimethylamino)phenyl]-4-hydroxy-2H-pyrrol-5-one?
The IUPAC name of 3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-2-[4-(dimethylamino)phenyl]-4-hydroxy-2H-pyrrol-5-one (CID 5176213) is 3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-2-[4-(dimethylamino)phenyl]-4-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for 3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-2-[4-(dimethylamino)phenyl]-4-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-2-[4-(dimethylamino)phenyl]-4-hydroxy-2H-pyrrol-5-one is CN(C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)C1c1ccc(N(C)C)cc1.
What is the InChIKey of 3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-2-[4-(dimethylamino)phenyl]-4-hydroxy-2H-pyrrol-5-one?
The InChIKey is VKBNBFPIOKXPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-26(2)13-14-28-22(16-9-11-18(12-10-16)27(3)4)21(24(30)25(28)31)23(29)20-15-17-7-5-6-8-19(17)32-20/h5-12,15,22,30H,13-14H2,1-4H3.
What are the key properties of 3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-2-[4-(dimethylamino)phenyl]-4-hydroxy-2H-pyrrol-5-one?
3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-2-[4-(dimethylamino)phenyl]-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 433.51 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-2-[4-(dimethylamino)phenyl]-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 5176213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).