3-(4-fluorophenyl)-3-hydroxy-2-[(4-nitrophenyl)methyl]isoindol-1-one

C₂₁H₁₅FN₂O₄ — CID 51349703

About 3-(4-fluorophenyl)-3-hydroxy-2-[(4-nitrophenyl)methyl]isoindol-1-one

3-(4-fluorophenyl)-3-hydroxy-2-[(4-nitrophenyl)methyl]isoindol-1-one (PubChem CID 51349703) has the molecular formula C₂₁H₁₅FN₂O₄ and a molecular weight of 378.36 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-hydroxy-2-[(4-nitrophenyl)methyl]isoindol-1-one.

Molecular Properties

• Compound Name: 3-(4-fluorophenyl)-3-hydroxy-2-[(4-nitrophenyl)methyl]isoindol-1-one
• PubChem CID: 51349703
• Molecular Formula: C₂₁H₁₅FN₂O₄
• Molecular Weight: 378.36 g/mol
• Exact Mass: 378.10
• IUPAC Name: 3-(4-fluorophenyl)-3-hydroxy-2-[(4-nitrophenyl)methyl]isoindol-1-one
• SMILES: O=C1c2ccccc2C(O)(c2ccc(F)cc2)N1Cc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C21H15FN2O4/c22-16-9-7-15(8-10-16)21(26)19-4-2-1-3-18(19)20(25)23(21)13-14-5-11-17(12-6-14)24(27)28/h1-12,26H,13H2
• InChIKey: JDQPEVSGVBTFKP-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 83.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.36
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 3-(4-fluorophenyl)-3-hydroxy-2-[(4-nitrophenyl)methyl]isoindol-1-one?

The IUPAC name of 3-(4-fluorophenyl)-3-hydroxy-2-[(4-nitrophenyl)methyl]isoindol-1-one (CID 51349703) is 3-(4-fluorophenyl)-3-hydroxy-2-[(4-nitrophenyl)methyl]isoindol-1-one.

What is the SMILES notation for 3-(4-fluorophenyl)-3-hydroxy-2-[(4-nitrophenyl)methyl]isoindol-1-one?

The canonical SMILES for 3-(4-fluorophenyl)-3-hydroxy-2-[(4-nitrophenyl)methyl]isoindol-1-one is O=C1c2ccccc2C(O)(c2ccc(F)cc2)N1Cc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 3-(4-fluorophenyl)-3-hydroxy-2-[(4-nitrophenyl)methyl]isoindol-1-one?

The InChIKey is JDQPEVSGVBTFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2O4/c22-16-9-7-15(8-10-16)21(26)19-4-2-1-3-18(19)20(25)23(21)13-14-5-11-17(12-6-14)24(27)28/h1-12,26H,13H2.

What are the key properties of 3-(4-fluorophenyl)-3-hydroxy-2-[(4-nitrophenyl)methyl]isoindol-1-one?

3-(4-fluorophenyl)-3-hydroxy-2-[(4-nitrophenyl)methyl]isoindol-1-one has a molecular weight of 378.36 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluorophenyl)-3-hydroxy-2-[(4-nitrophenyl)methyl]isoindol-1-one is sourced from PubChem (CID 51349703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 51349703 — identifiers, structure, computed properties (public domain)

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