methyl 3-(1,3-dioxoisoindol-2-yl)-5-fluoro-4-methylbenzoate

C17H12FNO4 — CID 168519228

IUPACmethyl 3-(1,3-dioxoisoindol-2-yl)-5-fluoro-4-methylbenzoate
SMILESCOC(=O)c1cc(F)c(C)c(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C17H12FNO4/c1-9-13(18)7-10(17(22)23-2)8-14(9)19-15(20)11-5-3-4-6-12(11)16(19)21/h3-8H,1-2H3
InChIKeyKKGIFPJATQFRMR-UHFFFAOYSA-N
MW313.28 g/mol
LogP2.72
Rot. Bonds2

About methyl 3-(1,3-dioxoisoindol-2-yl)-5-fluoro-4-methylbenzoate

methyl 3-(1,3-dioxoisoindol-2-yl)-5-fluoro-4-methylbenzoate (PubChem CID 168519228) has the molecular formula C17H12FNO4 and a molecular weight of 313.28 g/mol. Its IUPAC name is methyl 3-(1,3-dioxoisoindol-2-yl)-5-fluoro-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-(1,3-dioxoisoindol-2-yl)-5-fluoro-4-methylbenzoate
PubChem CID168519228
Molecular FormulaC17H12FNO4
Molecular Weight313.28 g/mol
Exact Mass313.08
IUPAC Namemethyl 3-(1,3-dioxoisoindol-2-yl)-5-fluoro-4-methylbenzoate
SMILESCOC(=O)c1cc(F)c(C)c(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C17H12FNO4/c1-9-13(18)7-10(17(22)23-2)8-14(9)19-15(20)11-5-3-4-6-12(11)16(19)21/h3-8H,1-2H3
InChIKeyKKGIFPJATQFRMR-UHFFFAOYSA-N
XLogP2.72
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3,5-difluoro-4-methylbenzoate
CID 91655032
3-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoic acid
CID 60828530
methyl 3-fluoro-5-hydroxy-4-methylbenzoate
CID 55265589
methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2336595
methyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 823415
cyclobutyl 3-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoate
CID 174738917
3-(1,3-dioxoisoindol-2-yl)-N,4-dimethylbenzamide
CID 168516556
methyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 823424
methyl 2-(1,3-dioxoisoindol-2-yl)-7-fluoro-3-hydroxyquinoline-6-carboxylate
CID 146592168
methyl 4-(1,3-dioxoisoindol-2-yl)-5-iodo-2-methoxybenzoate
CID 168516193
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-3-fluoro-4-methoxybenzamide
CID 78878772
methyl 8-fluoro-4-(2-methylphenyl)-2H-chromene-6-carboxylate
CID 58406673

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-dioxoisoindol-2-yl)-5-fluoro-4-methylbenzoate?
The IUPAC name of methyl 3-(1,3-dioxoisoindol-2-yl)-5-fluoro-4-methylbenzoate (CID 168519228) is methyl 3-(1,3-dioxoisoindol-2-yl)-5-fluoro-4-methylbenzoate.
What is the SMILES notation for methyl 3-(1,3-dioxoisoindol-2-yl)-5-fluoro-4-methylbenzoate?
The canonical SMILES for methyl 3-(1,3-dioxoisoindol-2-yl)-5-fluoro-4-methylbenzoate is COC(=O)c1cc(F)c(C)c(N2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of methyl 3-(1,3-dioxoisoindol-2-yl)-5-fluoro-4-methylbenzoate?
The InChIKey is KKGIFPJATQFRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FNO4/c1-9-13(18)7-10(17(22)23-2)8-14(9)19-15(20)11-5-3-4-6-12(11)16(19)21/h3-8H,1-2H3.
What are the key properties of methyl 3-(1,3-dioxoisoindol-2-yl)-5-fluoro-4-methylbenzoate?
methyl 3-(1,3-dioxoisoindol-2-yl)-5-fluoro-4-methylbenzoate has a molecular weight of 313.28 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,3-dioxoisoindol-2-yl)-5-fluoro-4-methylbenzoate is sourced from PubChem (CID 168519228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).