N-(3-cyano-4,5-dimethylfuran-2-yl)-2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxamide

C24H19N3O4 — CID 108762777

IUPACN-(3-cyano-4,5-dimethylfuran-2-yl)-2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCc1ccc(N2C(=O)c3ccc(C(=O)Nc4oc(C)c(C)c4C#N)cc3C2=O)c(C)c1
InChIInChI=1S/C24H19N3O4/c1-12-5-8-20(13(2)9-12)27-23(29)17-7-6-16(10-18(17)24(27)30)21(28)26-22-19(11-25)14(3)15(4)31-22/h5-10H,1-4H3,(H,26,28)
InChIKeyPUAYBMVNKBHDLA-UHFFFAOYSA-N
MW413.43 g/mol
LogP4.44
Rot. Bonds3

About N-(3-cyano-4,5-dimethylfuran-2-yl)-2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxamide

N-(3-cyano-4,5-dimethylfuran-2-yl)-2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxamide (PubChem CID 108762777) has the molecular formula C24H19N3O4 and a molecular weight of 413.43 g/mol. Its IUPAC name is N-(3-cyano-4,5-dimethylfuran-2-yl)-2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-4,5-dimethylfuran-2-yl)-2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxamide
PubChem CID108762777
Molecular FormulaC24H19N3O4
Molecular Weight413.43 g/mol
Exact Mass413.14
IUPAC NameN-(3-cyano-4,5-dimethylfuran-2-yl)-2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCc1ccc(N2C(=O)c3ccc(C(=O)Nc4oc(C)c(C)c4C#N)cc3C2=O)c(C)c1
InChIInChI=1S/C24H19N3O4/c1-12-5-8-20(13(2)9-12)27-23(29)17-7-6-16(10-18(17)24(27)30)21(28)26-22-19(11-25)14(3)15(4)31-22/h5-10H,1-4H3,(H,26,28)
InChIKeyPUAYBMVNKBHDLA-UHFFFAOYSA-N
XLogP4.44
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5-dimethylfuran-2-yl)-2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of N-(3-cyano-4,5-dimethylfuran-2-yl)-2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxamide (CID 108762777) is N-(3-cyano-4,5-dimethylfuran-2-yl)-2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for N-(3-cyano-4,5-dimethylfuran-2-yl)-2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for N-(3-cyano-4,5-dimethylfuran-2-yl)-2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxamide is Cc1ccc(N2C(=O)c3ccc(C(=O)Nc4oc(C)c(C)c4C#N)cc3C2=O)c(C)c1.
What is the InChIKey of N-(3-cyano-4,5-dimethylfuran-2-yl)-2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is PUAYBMVNKBHDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O4/c1-12-5-8-20(13(2)9-12)27-23(29)17-7-6-16(10-18(17)24(27)30)21(28)26-22-19(11-25)14(3)15(4)31-22/h5-10H,1-4H3,(H,26,28).
What are the key properties of N-(3-cyano-4,5-dimethylfuran-2-yl)-2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxamide?
N-(3-cyano-4,5-dimethylfuran-2-yl)-2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 413.43 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5-dimethylfuran-2-yl)-2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 108762777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).