2-[(4-fluoro-3-methylphenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one

C16H14FNO3 — CID 45268871

IUPAC2-[(4-fluoro-3-methylphenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one
SMILESCc1cc(CN2Cc3ccc(O)c(O)c3C2=O)ccc1F
InChIInChI=1S/C16H14FNO3/c1-9-6-10(2-4-12(9)17)7-18-8-11-3-5-13(19)15(20)14(11)16(18)21/h2-6,19-20H,7-8H2,1H3
InChIKeyRGHGVMXWTLTLOS-UHFFFAOYSA-N
MW287.29 g/mol
LogP2.70
Rot. Bonds2

About 2-[(4-fluoro-3-methylphenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one

2-[(4-fluoro-3-methylphenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one (PubChem CID 45268871) has the molecular formula C16H14FNO3 and a molecular weight of 287.29 g/mol. Its IUPAC name is 2-[(4-fluoro-3-methylphenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(4-fluoro-3-methylphenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one
PubChem CID45268871
Molecular FormulaC16H14FNO3
Molecular Weight287.29 g/mol
Exact Mass287.10
IUPAC Name2-[(4-fluoro-3-methylphenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one
SMILESCc1cc(CN2Cc3ccc(O)c(O)c3C2=O)ccc1F
InChIInChI=1S/C16H14FNO3/c1-9-6-10(2-4-12(9)17)7-18-8-11-3-5-13(19)15(20)14(11)16(18)21/h2-6,19-20H,7-8H2,1H3
InChIKeyRGHGVMXWTLTLOS-UHFFFAOYSA-N
XLogP2.70
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 52.70
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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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
5-Hydroxy-4-(isoindoline-2-carbonyl)-2-isopropylbenzaldehyde
CID 131955110
2-(5-Hydroxy-4-(isoindoline-2-carbonyl)-2-isopropylphenyl)acetonitrile
CID 131955111
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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-3-methylphenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one?
The IUPAC name of 2-[(4-fluoro-3-methylphenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one (CID 45268871) is 2-[(4-fluoro-3-methylphenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one.
What is the SMILES notation for 2-[(4-fluoro-3-methylphenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one?
The canonical SMILES for 2-[(4-fluoro-3-methylphenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one is Cc1cc(CN2Cc3ccc(O)c(O)c3C2=O)ccc1F.
What is the InChIKey of 2-[(4-fluoro-3-methylphenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one?
The InChIKey is RGHGVMXWTLTLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO3/c1-9-6-10(2-4-12(9)17)7-18-8-11-3-5-13(19)15(20)14(11)16(18)21/h2-6,19-20H,7-8H2,1H3.
What are the key properties of 2-[(4-fluoro-3-methylphenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one?
2-[(4-fluoro-3-methylphenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one has a molecular weight of 287.29 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-3-methylphenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one is sourced from PubChem (CID 45268871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).