4,5-dihydroxy-2-[(2,3,4-trifluorophenyl)methyl]isoindole-1,3-dione

C15H8F3NO4 — CID 25197043

IUPAC4,5-dihydroxy-2-[(2,3,4-trifluorophenyl)methyl]isoindole-1,3-dione
SMILESO=C1c2ccc(O)c(O)c2C(=O)N1Cc1ccc(F)c(F)c1F
InChIInChI=1S/C15H8F3NO4/c16-8-3-1-6(11(17)12(8)18)5-19-14(22)7-2-4-9(20)13(21)10(7)15(19)23/h1-4,20-21H,5H2
InChIKeyVPADTMDTBUKMSD-UHFFFAOYSA-N
MW323.23 g/mol
LogP2.31
Rot. Bonds2

About 4,5-dihydroxy-2-[(2,3,4-trifluorophenyl)methyl]isoindole-1,3-dione

4,5-dihydroxy-2-[(2,3,4-trifluorophenyl)methyl]isoindole-1,3-dione (PubChem CID 25197043) has the molecular formula C15H8F3NO4 and a molecular weight of 323.23 g/mol. Its IUPAC name is 4,5-dihydroxy-2-[(2,3,4-trifluorophenyl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4,5-dihydroxy-2-[(2,3,4-trifluorophenyl)methyl]isoindole-1,3-dione
PubChem CID25197043
Molecular FormulaC15H8F3NO4
Molecular Weight323.23 g/mol
Exact Mass323.04
IUPAC Name4,5-dihydroxy-2-[(2,3,4-trifluorophenyl)methyl]isoindole-1,3-dione
SMILESO=C1c2ccc(O)c(O)c2C(=O)N1Cc1ccc(F)c(F)c1F
InChIInChI=1S/C15H8F3NO4/c16-8-3-1-6(11(17)12(8)18)5-19-14(22)7-2-4-9(20)13(21)10(7)15(19)23/h1-4,20-21H,5H2
InChIKeyVPADTMDTBUKMSD-UHFFFAOYSA-N
XLogP2.31
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 52.31
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': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

CID 24774366
CID 24774366
CID 25196811
CID 25196811
CID 44189323
CID 44189323
CID 45273166
CID 45273166
CID 16733372
CID 16733372
CID 16733532
CID 16733532
CID 19363420
CID 19363420
CID 24773887
CID 24773887
CID 24773965
CID 24773965
CID 24773966
CID 24773966
CID 24774289
CID 24774289
CID 24882340
CID 24882340

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-2-[(2,3,4-trifluorophenyl)methyl]isoindole-1,3-dione?
The IUPAC name of 4,5-dihydroxy-2-[(2,3,4-trifluorophenyl)methyl]isoindole-1,3-dione (CID 25197043) is 4,5-dihydroxy-2-[(2,3,4-trifluorophenyl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 4,5-dihydroxy-2-[(2,3,4-trifluorophenyl)methyl]isoindole-1,3-dione?
The canonical SMILES for 4,5-dihydroxy-2-[(2,3,4-trifluorophenyl)methyl]isoindole-1,3-dione is O=C1c2ccc(O)c(O)c2C(=O)N1Cc1ccc(F)c(F)c1F.
What is the InChIKey of 4,5-dihydroxy-2-[(2,3,4-trifluorophenyl)methyl]isoindole-1,3-dione?
The InChIKey is VPADTMDTBUKMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F3NO4/c16-8-3-1-6(11(17)12(8)18)5-19-14(22)7-2-4-9(20)13(21)10(7)15(19)23/h1-4,20-21H,5H2.
What are the key properties of 4,5-dihydroxy-2-[(2,3,4-trifluorophenyl)methyl]isoindole-1,3-dione?
4,5-dihydroxy-2-[(2,3,4-trifluorophenyl)methyl]isoindole-1,3-dione has a molecular weight of 323.23 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-2-[(2,3,4-trifluorophenyl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 25197043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).