N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide

C25H17N3O6 — CID 41226071

About N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide

N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide (PubChem CID 41226071) has the molecular formula C25H17N3O6 and a molecular weight of 455.43 g/mol. Its IUPAC name is N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide
• PubChem CID: 41226071
• Molecular Formula: C25H17N3O6
• Molecular Weight: 455.43 g/mol
• Exact Mass: 455.11
• IUPAC Name: N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide
• SMILES: O=C(Nc1nnc(Cc2ccc3c(c2)OCCO3)o1)c1cc2c(ccc3ccccc32)oc1=O
• InChI: InChI=1S/C25H17N3O6/c29-23(18-13-17-16-4-2-1-3-15(16)6-8-19(17)33-24(18)30)26-25-28-27-22(34-25)12-14-5-7-20-21(11-14)32-10-9-31-20/h1-8,11,13H,9-10,12H2,(H,26,28,29)
• InChIKey: HDZKMVTWONROIO-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 116.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.43
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide?

The IUPAC name of N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide (CID 41226071) is N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide.

What is the SMILES notation for N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide?

The canonical SMILES for N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide is O=C(Nc1nnc(Cc2ccc3c(c2)OCCO3)o1)c1cc2c(ccc3ccccc32)oc1=O.

What is the InChIKey of N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide?

The InChIKey is HDZKMVTWONROIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N3O6/c29-23(18-13-17-16-4-2-1-3-15(16)6-8-19(17)33-24(18)30)26-25-28-27-22(34-25)12-14-5-7-20-21(11-14)32-10-9-31-20/h1-8,11,13H,9-10,12H2,(H,26,28,29).

What are the key properties of N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide?

N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide has a molecular weight of 455.43 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide is sourced from PubChem (CID 41226071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).