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

C21H15FN2O4 — CID 51349703

IUPAC3-(4-fluorophenyl)-3-hydroxy-2-[(4-nitrophenyl)methyl]isoindol-1-one
SMILESO=C1c2ccccc2C(O)(c2ccc(F)cc2)N1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=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
InChIKeyJDQPEVSGVBTFKP-UHFFFAOYSA-N
MW378.36 g/mol
LogP3.58
Rot. Bonds4

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 Name3-(4-fluorophenyl)-3-hydroxy-2-[(4-nitrophenyl)methyl]isoindol-1-one
PubChem CID51349703
Molecular FormulaC21H15FN2O4
Molecular Weight378.36 g/mol
Exact Mass378.10
IUPAC Name3-(4-fluorophenyl)-3-hydroxy-2-[(4-nitrophenyl)methyl]isoindol-1-one
SMILESO=C1c2ccccc2C(O)(c2ccc(F)cc2)N1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=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
InChIKeyJDQPEVSGVBTFKP-UHFFFAOYSA-N
XLogP3.58
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).