dimethyl 2-[[2-(4-fluorophenyl)-1,3-dihydroisoindol-1-yl]methyl]propanedioate

C20H20FNO4 — CID 167313340

IUPACdimethyl 2-[[2-(4-fluorophenyl)-1,3-dihydroisoindol-1-yl]methyl]propanedioate
SMILESCOC(=O)C(CC1c2ccccc2CN1c1ccc(F)cc1)C(=O)OC
InChIInChI=1S/C20H20FNO4/c1-25-19(23)17(20(24)26-2)11-18-16-6-4-3-5-13(16)12-22(18)15-9-7-14(21)8-10-15/h3-10,17-18H,11-12H2,1-2H3
InChIKeyDIZWHZPDQPIYHE-UHFFFAOYSA-N
MW357.38 g/mol
LogP3.24
Rot. Bonds5

About dimethyl 2-[[2-(4-fluorophenyl)-1,3-dihydroisoindol-1-yl]methyl]propanedioate

dimethyl 2-[[2-(4-fluorophenyl)-1,3-dihydroisoindol-1-yl]methyl]propanedioate (PubChem CID 167313340) has the molecular formula C20H20FNO4 and a molecular weight of 357.38 g/mol. Its IUPAC name is dimethyl 2-[[2-(4-fluorophenyl)-1,3-dihydroisoindol-1-yl]methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[2-(4-fluorophenyl)-1,3-dihydroisoindol-1-yl]methyl]propanedioate
PubChem CID167313340
Molecular FormulaC20H20FNO4
Molecular Weight357.38 g/mol
Exact Mass357.14
IUPAC Namedimethyl 2-[[2-(4-fluorophenyl)-1,3-dihydroisoindol-1-yl]methyl]propanedioate
SMILESCOC(=O)C(CC1c2ccccc2CN1c1ccc(F)cc1)C(=O)OC
InChIInChI=1S/C20H20FNO4/c1-25-19(23)17(20(24)26-2)11-18-16-6-4-3-5-13(16)12-22(18)15-9-7-14(21)8-10-15/h3-10,17-18H,11-12H2,1-2H3
InChIKeyDIZWHZPDQPIYHE-UHFFFAOYSA-N
XLogP3.24
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-(4-fluorophenyl)-1,3-dihydroisoindol-1-yl]methyl]propanedioate?
The IUPAC name of dimethyl 2-[[2-(4-fluorophenyl)-1,3-dihydroisoindol-1-yl]methyl]propanedioate (CID 167313340) is dimethyl 2-[[2-(4-fluorophenyl)-1,3-dihydroisoindol-1-yl]methyl]propanedioate.
What is the SMILES notation for dimethyl 2-[[2-(4-fluorophenyl)-1,3-dihydroisoindol-1-yl]methyl]propanedioate?
The canonical SMILES for dimethyl 2-[[2-(4-fluorophenyl)-1,3-dihydroisoindol-1-yl]methyl]propanedioate is COC(=O)C(CC1c2ccccc2CN1c1ccc(F)cc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[[2-(4-fluorophenyl)-1,3-dihydroisoindol-1-yl]methyl]propanedioate?
The InChIKey is DIZWHZPDQPIYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO4/c1-25-19(23)17(20(24)26-2)11-18-16-6-4-3-5-13(16)12-22(18)15-9-7-14(21)8-10-15/h3-10,17-18H,11-12H2,1-2H3.
What are the key properties of dimethyl 2-[[2-(4-fluorophenyl)-1,3-dihydroisoindol-1-yl]methyl]propanedioate?
dimethyl 2-[[2-(4-fluorophenyl)-1,3-dihydroisoindol-1-yl]methyl]propanedioate has a molecular weight of 357.38 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-(4-fluorophenyl)-1,3-dihydroisoindol-1-yl]methyl]propanedioate is sourced from PubChem (CID 167313340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).