N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide

C24H17N3O4 — CID 43976714

About N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide

N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide (PubChem CID 43976714) has the molecular formula C24H17N3O4 and a molecular weight of 411.42 g/mol. Its IUPAC name is N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide
• PubChem CID: 43976714
• Molecular Formula: C24H17N3O4
• Molecular Weight: 411.42 g/mol
• Exact Mass: 411.12
• IUPAC Name: N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide
• SMILES: Cc1cc(C)cc(-c2nnc(NC(=O)c3cc4c(ccc5ccccc54)oc3=O)o2)c1
• InChI: InChI=1S/C24H17N3O4/c1-13-9-14(2)11-16(10-13)22-26-27-24(31-22)25-21(28)19-12-18-17-6-4-3-5-15(17)7-8-20(18)30-23(19)29/h3-12H,1-2H3,(H,25,27,28)
• InChIKey: JPGWNEZPVLGEQG-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 98.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.42
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide?

The IUPAC name of N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide (CID 43976714) is N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide.

What is the SMILES notation for N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide?

The canonical SMILES for N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide is Cc1cc(C)cc(-c2nnc(NC(=O)c3cc4c(ccc5ccccc54)oc3=O)o2)c1.

What is the InChIKey of N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide?

The InChIKey is JPGWNEZPVLGEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O4/c1-13-9-14(2)11-16(10-13)22-26-27-24(31-22)25-21(28)19-12-18-17-6-4-3-5-15(17)7-8-20(18)30-23(19)29/h3-12H,1-2H3,(H,25,27,28).

What are the key properties of N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide?

N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide has a molecular weight of 411.42 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide is sourced from PubChem (CID 43976714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).