4-(3,5-dimethoxyphenyl)-5-fluoroisoindole-1,3-dione

C16H12FNO4 — CID 139921370

IUPAC4-(3,5-dimethoxyphenyl)-5-fluoroisoindole-1,3-dione
SMILESCOc1cc(OC)cc(-c2c(F)ccc3c2C(=O)NC3=O)c1
InChIInChI=1S/C16H12FNO4/c1-21-9-5-8(6-10(7-9)22-2)13-12(17)4-3-11-14(13)16(20)18-15(11)19/h3-7H,1-2H3,(H,18,19,20)
InChIKeyHBSJFSVLNHRTFQ-UHFFFAOYSA-N
MW301.27 g/mol
LogP2.39
Rot. Bonds3

About 4-(3,5-dimethoxyphenyl)-5-fluoroisoindole-1,3-dione

4-(3,5-dimethoxyphenyl)-5-fluoroisoindole-1,3-dione (PubChem CID 139921370) has the molecular formula C16H12FNO4 and a molecular weight of 301.27 g/mol. Its IUPAC name is 4-(3,5-dimethoxyphenyl)-5-fluoroisoindole-1,3-dione.

Molecular Properties

Compound Name4-(3,5-dimethoxyphenyl)-5-fluoroisoindole-1,3-dione
PubChem CID139921370
Molecular FormulaC16H12FNO4
Molecular Weight301.27 g/mol
Exact Mass301.08
IUPAC Name4-(3,5-dimethoxyphenyl)-5-fluoroisoindole-1,3-dione
SMILESCOc1cc(OC)cc(-c2c(F)ccc3c2C(=O)NC3=O)c1
InChIInChI=1S/C16H12FNO4/c1-21-9-5-8(6-10(7-9)22-2)13-12(17)4-3-11-14(13)16(20)18-15(11)19/h3-7H,1-2H3,(H,18,19,20)
InChIKeyHBSJFSVLNHRTFQ-UHFFFAOYSA-N
XLogP2.39
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-((4-Methoxybenzyl)oxy)isoindoline-1,3-dione
CID 717891
5-fluoro-2-(3,4,5-trimethoxybenzyl)-1H-isoindole-1,3(2H)-dione
CID 4555963
3-(3,5-Dimethoxy-phenyl)-3-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-propionamide
CID 10570106
2-[9-(3-Hydroxy-5-pentylphenoxy)nonyl]isoindole-1,3-dione
CID 118709744
2-[11-(3-Hydroxy-5-pentylphenoxy)undecyl]isoindole-1,3-dione
CID 118709745
2-[(2-Fluorophenyl)methyl]-4,6-dimethoxyisoindole-1,3-dione
CID 137636461
2-[(3-Fluorophenyl)methyl]-4,6-dimethoxyisoindole-1,3-dione
CID 137644988
(3R)-4,6-dimethoxy-3-(4-methoxyphenyl)-2,3-dihydroisoindol-1-one
CID 172465413
(1,3-Dioxoisoindol-2-yl) 2,6-dimethoxybenzoate
CID 792476
2-[(3,5-Dimethoxyphenyl)methyl]isoindole-1,3-dione
CID 101562741
2-[(E)-3-fluoro-2-(3-methoxyphenyl)prop-2-enyl]isoindole-1,3-dione
CID 13320092
4-[2-(2-Acetyl-5-fluorophenoxy)ethyl]isoindole-1,3-dione
CID 17887234

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethoxyphenyl)-5-fluoroisoindole-1,3-dione?
The IUPAC name of 4-(3,5-dimethoxyphenyl)-5-fluoroisoindole-1,3-dione (CID 139921370) is 4-(3,5-dimethoxyphenyl)-5-fluoroisoindole-1,3-dione.
What is the SMILES notation for 4-(3,5-dimethoxyphenyl)-5-fluoroisoindole-1,3-dione?
The canonical SMILES for 4-(3,5-dimethoxyphenyl)-5-fluoroisoindole-1,3-dione is COc1cc(OC)cc(-c2c(F)ccc3c2C(=O)NC3=O)c1.
What is the InChIKey of 4-(3,5-dimethoxyphenyl)-5-fluoroisoindole-1,3-dione?
The InChIKey is HBSJFSVLNHRTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO4/c1-21-9-5-8(6-10(7-9)22-2)13-12(17)4-3-11-14(13)16(20)18-15(11)19/h3-7H,1-2H3,(H,18,19,20).
What are the key properties of 4-(3,5-dimethoxyphenyl)-5-fluoroisoindole-1,3-dione?
4-(3,5-dimethoxyphenyl)-5-fluoroisoindole-1,3-dione has a molecular weight of 301.27 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethoxyphenyl)-5-fluoroisoindole-1,3-dione is sourced from PubChem (CID 139921370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).