2-[(4-fluoro-3-methylphenyl)methyl]-4,5-dihydroxyisoindole-1,3-dione

C16H12FNO4 — CID 25197038

IUPAC2-[(4-fluoro-3-methylphenyl)methyl]-4,5-dihydroxyisoindole-1,3-dione
SMILESCc1cc(CN2C(=O)c3ccc(O)c(O)c3C2=O)ccc1F
InChIInChI=1S/C16H12FNO4/c1-8-6-9(2-4-11(8)17)7-18-15(21)10-3-5-12(19)14(20)13(10)16(18)22/h2-6,19-20H,7H2,1H3
InChIKeySNZJPXSPXXYSJH-UHFFFAOYSA-N
MW301.27 g/mol
LogP2.34
Rot. Bonds2

About 2-[(4-fluoro-3-methylphenyl)methyl]-4,5-dihydroxyisoindole-1,3-dione

2-[(4-fluoro-3-methylphenyl)methyl]-4,5-dihydroxyisoindole-1,3-dione (PubChem CID 25197038) has the molecular formula C16H12FNO4 and a molecular weight of 301.27 g/mol. Its IUPAC name is 2-[(4-fluoro-3-methylphenyl)methyl]-4,5-dihydroxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(4-fluoro-3-methylphenyl)methyl]-4,5-dihydroxyisoindole-1,3-dione
PubChem CID25197038
Molecular FormulaC16H12FNO4
Molecular Weight301.27 g/mol
Exact Mass301.08
IUPAC Name2-[(4-fluoro-3-methylphenyl)methyl]-4,5-dihydroxyisoindole-1,3-dione
SMILESCc1cc(CN2C(=O)c3ccc(O)c(O)c3C2=O)ccc1F
InChIInChI=1S/C16H12FNO4/c1-8-6-9(2-4-11(8)17)7-18-15(21)10-3-5-12(19)14(20)13(10)16(18)22/h2-6,19-20H,7H2,1H3
InChIKeySNZJPXSPXXYSJH-UHFFFAOYSA-N
XLogP2.34
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 52.34
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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Related Compounds

2-[(3-Chloranyl-4-Fluoranyl-Phenyl)methyl]-6,7-Bis(Oxidanyl)isoindol-1-One
CID 24774366
2-(3-chloro-4-fluorobenzyl)-4,5-dihydroxy-1H-isoindole-1,3(2H)-dione
CID 25196811
2-(3-Chloro-2-Fluorobenzyl)-6,7-Dihydroxy-2,3-Dihydro-1h-Isoindol-1-One
CID 44189323
(2,4-Dihydroxy-5-propan-2-ylphenyl)-(5-fluoro-1,3-dihydroisoindol-2-yl)methanone
CID 11955557
2-(3-Chloro-2-Fluorobenzyl)-4,5-Dihydroxy-1h-Isoindole-1,3(2h)-Dione
CID 45273166
1,3-Dihydroisoindol-2-yl-(4-hydroxy-3-propan-2-ylphenyl)methanone
CID 11955466
(4,7-Difluoro-1,3-dihydroisoindol-2-yl)-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone
CID 11955556
(2,4-Dihydroxy-5-isopropylphenyl)-(4-fluoro-1,3-dihydroisoindol-2-yl)-methanone
CID 11955594
2-[(4-Fluorophenyl)methyl]-6,7-dihydroxy-isoindolin-1-one
CID 16733372
2-[(4-Fluorophenyl)methyl]-4,5-dihydroxy-isoindoline-1,3-dione
CID 16733532
2-[2-(4-Hydroxyphenyl)ethyl]-5-methoxy-4-pentyloxyisoindole-1,3-dione
CID 19363420
2-(6,7-Dihydroxy-1-oxo-isoindolin-2-yl)-5,6-dihydroxy-isoindoline-1,3-dione
CID 24773887

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-3-methylphenyl)methyl]-4,5-dihydroxyisoindole-1,3-dione?
The IUPAC name of 2-[(4-fluoro-3-methylphenyl)methyl]-4,5-dihydroxyisoindole-1,3-dione (CID 25197038) is 2-[(4-fluoro-3-methylphenyl)methyl]-4,5-dihydroxyisoindole-1,3-dione.
What is the SMILES notation for 2-[(4-fluoro-3-methylphenyl)methyl]-4,5-dihydroxyisoindole-1,3-dione?
The canonical SMILES for 2-[(4-fluoro-3-methylphenyl)methyl]-4,5-dihydroxyisoindole-1,3-dione is Cc1cc(CN2C(=O)c3ccc(O)c(O)c3C2=O)ccc1F.
What is the InChIKey of 2-[(4-fluoro-3-methylphenyl)methyl]-4,5-dihydroxyisoindole-1,3-dione?
The InChIKey is SNZJPXSPXXYSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO4/c1-8-6-9(2-4-11(8)17)7-18-15(21)10-3-5-12(19)14(20)13(10)16(18)22/h2-6,19-20H,7H2,1H3.
What are the key properties of 2-[(4-fluoro-3-methylphenyl)methyl]-4,5-dihydroxyisoindole-1,3-dione?
2-[(4-fluoro-3-methylphenyl)methyl]-4,5-dihydroxyisoindole-1,3-dione has a molecular weight of 301.27 g/mol, XLogP of 2.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-3-methylphenyl)methyl]-4,5-dihydroxyisoindole-1,3-dione is sourced from PubChem (CID 25197038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).