2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-5-phenyl-3H-isoindol-1-one

C21H15ClFNO3 — CID 71461385

IUPAC2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-5-phenyl-3H-isoindol-1-one
SMILESO=C1c2c(cc(-c3ccccc3)c(O)c2O)CN1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C21H15ClFNO3/c22-16-8-12(6-7-17(16)23)10-24-11-14-9-15(13-4-2-1-3-5-13)19(25)20(26)18(14)21(24)27/h1-9,25-26H,10-11H2
InChIKeyIFZZAGRIRFOHGK-UHFFFAOYSA-N
MW383.81 g/mol
LogP4.71
Rot. Bonds3

About 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-5-phenyl-3H-isoindol-1-one

2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-5-phenyl-3H-isoindol-1-one (PubChem CID 71461385) has the molecular formula C21H15ClFNO3 and a molecular weight of 383.81 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-5-phenyl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-5-phenyl-3H-isoindol-1-one
PubChem CID71461385
Molecular FormulaC21H15ClFNO3
Molecular Weight383.81 g/mol
Exact Mass383.07
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-5-phenyl-3H-isoindol-1-one
SMILESO=C1c2c(cc(-c3ccccc3)c(O)c2O)CN1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C21H15ClFNO3/c22-16-8-12(6-7-17(16)23)10-24-11-14-9-15(13-4-2-1-3-5-13)19(25)20(26)18(14)21(24)27/h1-9,25-26H,10-11H2
InChIKeyIFZZAGRIRFOHGK-UHFFFAOYSA-N
XLogP4.71
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.81
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-5-phenyl-3H-isoindol-1-one?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-5-phenyl-3H-isoindol-1-one (CID 71461385) is 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-5-phenyl-3H-isoindol-1-one.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-5-phenyl-3H-isoindol-1-one?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-5-phenyl-3H-isoindol-1-one is O=C1c2c(cc(-c3ccccc3)c(O)c2O)CN1Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-5-phenyl-3H-isoindol-1-one?
The InChIKey is IFZZAGRIRFOHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFNO3/c22-16-8-12(6-7-17(16)23)10-24-11-14-9-15(13-4-2-1-3-5-13)19(25)20(26)18(14)21(24)27/h1-9,25-26H,10-11H2.
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-5-phenyl-3H-isoindol-1-one?
2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-5-phenyl-3H-isoindol-1-one has a molecular weight of 383.81 g/mol, XLogP of 4.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-5-phenyl-3H-isoindol-1-one is sourced from PubChem (CID 71461385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).