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

C26H21N3O6 — CID 90643504

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

2-[2-[(Z)-2-naphthalen-1-ylethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate (PubChem CID 90643504) has the molecular formula C26H21N3O6 and a molecular weight of 471.47 g/mol. Its IUPAC name is 2-[2-[(Z)-2-naphthalen-1-ylethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate.

Molecular Properties

• Compound Name: 2-[2-[(Z)-2-naphthalen-1-ylethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate
• PubChem CID: 90643504
• Molecular Formula: C26H21N3O6
• Molecular Weight: 471.47 g/mol
• Exact Mass: 471.14
• IUPAC Name: 2-[2-[(Z)-2-naphthalen-1-ylethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate
• SMILES: O=C(OCCn1c([N+](=O)[O-])cnc1/C=C\c1cccc2ccccc12)c1cccc2c1OCCO2
• InChI: InChI=1S/C26H21N3O6/c30-26(21-9-4-10-22-25(21)34-16-15-33-22)35-14-13-28-23(27-17-24(28)29(31)32)12-11-19-7-3-6-18-5-1-2-8-20(18)19/h1-12,17H,13-16H2/b12-11-
• InChIKey: BFLIYLBHNPHPPH-QXMHVHEDSA-N
• XLogP: 4.74
• TPSA: 105.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.47
LogP ≤ 5	4.74
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-naphthalen-1-ylethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate?

The IUPAC name of 2-[2-[(Z)-2-naphthalen-1-ylethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate (CID 90643504) is 2-[2-[(Z)-2-naphthalen-1-ylethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate.

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

The canonical SMILES for 2-[2-[(Z)-2-naphthalen-1-ylethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate is O=C(OCCn1c([N+](=O)[O-])cnc1/C=C\c1cccc2ccccc12)c1cccc2c1OCCO2.

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

The InChIKey is BFLIYLBHNPHPPH-QXMHVHEDSA-N. The full InChI is InChI=1S/C26H21N3O6/c30-26(21-9-4-10-22-25(21)34-16-15-33-22)35-14-13-28-23(27-17-24(28)29(31)32)12-11-19-7-3-6-18-5-1-2-8-20(18)19/h1-12,17H,13-16H2/b12-11-.

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

2-[2-[(Z)-2-naphthalen-1-ylethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate has a molecular weight of 471.47 g/mol, XLogP of 4.74, 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-naphthalen-1-ylethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate is sourced from PubChem (CID 90643504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).