2-[2-[(Z)-2-(3-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate

C22H18FN3O6 — CID 90643495

About 2-[2-[(Z)-2-(3-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate

2-[2-[(Z)-2-(3-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate (PubChem CID 90643495) has the molecular formula C22H18FN3O6 and a molecular weight of 439.40 g/mol. Its IUPAC name is 2-[2-[(Z)-2-(3-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate.

Molecular Properties

• Compound Name: 2-[2-[(Z)-2-(3-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate
• PubChem CID: 90643495
• Molecular Formula: C22H18FN3O6
• Molecular Weight: 439.40 g/mol
• Exact Mass: 439.12
• IUPAC Name: 2-[2-[(Z)-2-(3-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate
• SMILES: O=C(OCCn1c([N+](=O)[O-])cnc1/C=C\c1cccc(F)c1)c1cccc2c1OCCO2
• InChI: InChI=1S/C22H18FN3O6/c23-16-4-1-3-15(13-16)7-8-19-24-14-20(26(28)29)25(19)9-10-32-22(27)17-5-2-6-18-21(17)31-12-11-30-18/h1-8,13-14H,9-12H2/b8-7-
• InChIKey: DSYQEJUCTCOXLZ-FPLPWBNLSA-N
• XLogP: 3.73
• TPSA: 105.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.40
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(Z)-2-(3-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate?

The IUPAC name of 2-[2-[(Z)-2-(3-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate (CID 90643495) is 2-[2-[(Z)-2-(3-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate.

What is the SMILES notation for 2-[2-[(Z)-2-(3-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate?

The canonical SMILES for 2-[2-[(Z)-2-(3-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate is O=C(OCCn1c([N+](=O)[O-])cnc1/C=C\c1cccc(F)c1)c1cccc2c1OCCO2.

What is the InChIKey of 2-[2-[(Z)-2-(3-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate?

The InChIKey is DSYQEJUCTCOXLZ-FPLPWBNLSA-N. The full InChI is InChI=1S/C22H18FN3O6/c23-16-4-1-3-15(13-16)7-8-19-24-14-20(26(28)29)25(19)9-10-32-22(27)17-5-2-6-18-21(17)31-12-11-30-18/h1-8,13-14H,9-12H2/b8-7-.

What are the key properties of 2-[2-[(Z)-2-(3-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate?

2-[2-[(Z)-2-(3-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate has a molecular weight of 439.40 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(Z)-2-(3-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate is sourced from PubChem (CID 90643495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).