2-[(4-chloro-3-fluorophenyl)methyl]-4,5-dihydroxyisoindole-1,3-dione

C15H9ClFNO4 — CID 45270579

IUPAC2-[(4-chloro-3-fluorophenyl)methyl]-4,5-dihydroxyisoindole-1,3-dione
SMILESO=C1c2ccc(O)c(O)c2C(=O)N1Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C15H9ClFNO4/c16-9-3-1-7(5-10(9)17)6-18-14(21)8-2-4-11(19)13(20)12(8)15(18)22/h1-5,19-20H,6H2
InChIKeyJHNMZEFCLAEZMM-UHFFFAOYSA-N
MW321.69 g/mol
LogP2.69
Rot. Bonds2

About 2-[(4-chloro-3-fluorophenyl)methyl]-4,5-dihydroxyisoindole-1,3-dione

2-[(4-chloro-3-fluorophenyl)methyl]-4,5-dihydroxyisoindole-1,3-dione (PubChem CID 45270579) has the molecular formula C15H9ClFNO4 and a molecular weight of 321.69 g/mol. Its IUPAC name is 2-[(4-chloro-3-fluorophenyl)methyl]-4,5-dihydroxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(4-chloro-3-fluorophenyl)methyl]-4,5-dihydroxyisoindole-1,3-dione
PubChem CID45270579
Molecular FormulaC15H9ClFNO4
Molecular Weight321.69 g/mol
Exact Mass321.02
IUPAC Name2-[(4-chloro-3-fluorophenyl)methyl]-4,5-dihydroxyisoindole-1,3-dione
SMILESO=C1c2ccc(O)c(O)c2C(=O)N1Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C15H9ClFNO4/c16-9-3-1-7(5-10(9)17)6-18-14(21)8-2-4-11(19)13(20)12(8)15(18)22/h1-5,19-20H,6H2
InChIKeyJHNMZEFCLAEZMM-UHFFFAOYSA-N
XLogP2.69
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.69
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-fluorophenyl)methyl]-4,5-dihydroxyisoindole-1,3-dione?
The IUPAC name of 2-[(4-chloro-3-fluorophenyl)methyl]-4,5-dihydroxyisoindole-1,3-dione (CID 45270579) is 2-[(4-chloro-3-fluorophenyl)methyl]-4,5-dihydroxyisoindole-1,3-dione.
What is the SMILES notation for 2-[(4-chloro-3-fluorophenyl)methyl]-4,5-dihydroxyisoindole-1,3-dione?
The canonical SMILES for 2-[(4-chloro-3-fluorophenyl)methyl]-4,5-dihydroxyisoindole-1,3-dione is O=C1c2ccc(O)c(O)c2C(=O)N1Cc1ccc(Cl)c(F)c1.
What is the InChIKey of 2-[(4-chloro-3-fluorophenyl)methyl]-4,5-dihydroxyisoindole-1,3-dione?
The InChIKey is JHNMZEFCLAEZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClFNO4/c16-9-3-1-7(5-10(9)17)6-18-14(21)8-2-4-11(19)13(20)12(8)15(18)22/h1-5,19-20H,6H2.
What are the key properties of 2-[(4-chloro-3-fluorophenyl)methyl]-4,5-dihydroxyisoindole-1,3-dione?
2-[(4-chloro-3-fluorophenyl)methyl]-4,5-dihydroxyisoindole-1,3-dione has a molecular weight of 321.69 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-fluorophenyl)methyl]-4,5-dihydroxyisoindole-1,3-dione is sourced from PubChem (CID 45270579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).