2-[2-[[2-(4-fluorophenyl)cyclopropyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde

C20H18FNO2 — CID 174773049

IUPAC2-[2-[[2-(4-fluorophenyl)cyclopropyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
SMILESO=CC(=O)C1c2ccccc2CN1CC1CC1c1ccc(F)cc1
InChIInChI=1S/C20H18FNO2/c21-16-7-5-13(6-8-16)18-9-15(18)11-22-10-14-3-1-2-4-17(14)20(22)19(24)12-23/h1-8,12,15,18,20H,9-11H2
InChIKeyOQOBFNQAYZCLPO-UHFFFAOYSA-N
MW323.37 g/mol
LogP3.25
Rot. Bonds5

About 2-[2-[[2-(4-fluorophenyl)cyclopropyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde

2-[2-[[2-(4-fluorophenyl)cyclopropyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde (PubChem CID 174773049) has the molecular formula C20H18FNO2 and a molecular weight of 323.37 g/mol. Its IUPAC name is 2-[2-[[2-(4-fluorophenyl)cyclopropyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[2-[[2-(4-fluorophenyl)cyclopropyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
PubChem CID174773049
Molecular FormulaC20H18FNO2
Molecular Weight323.37 g/mol
Exact Mass323.13
IUPAC Name2-[2-[[2-(4-fluorophenyl)cyclopropyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
SMILESO=CC(=O)C1c2ccccc2CN1CC1CC1c1ccc(F)cc1
InChIInChI=1S/C20H18FNO2/c21-16-7-5-13(6-8-16)18-9-15(18)11-22-10-14-3-1-2-4-17(14)20(22)19(24)12-23/h1-8,12,15,18,20H,9-11H2
InChIKeyOQOBFNQAYZCLPO-UHFFFAOYSA-N
XLogP3.25
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(4-fluorophenyl)cyclopropyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[2-[[2-(4-fluorophenyl)cyclopropyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde (CID 174773049) is 2-[2-[[2-(4-fluorophenyl)cyclopropyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[2-[[2-(4-fluorophenyl)cyclopropyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[2-[[2-(4-fluorophenyl)cyclopropyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde is O=CC(=O)C1c2ccccc2CN1CC1CC1c1ccc(F)cc1.
What is the InChIKey of 2-[2-[[2-(4-fluorophenyl)cyclopropyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
The InChIKey is OQOBFNQAYZCLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO2/c21-16-7-5-13(6-8-16)18-9-15(18)11-22-10-14-3-1-2-4-17(14)20(22)19(24)12-23/h1-8,12,15,18,20H,9-11H2.
What are the key properties of 2-[2-[[2-(4-fluorophenyl)cyclopropyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
2-[2-[[2-(4-fluorophenyl)cyclopropyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde has a molecular weight of 323.37 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(4-fluorophenyl)cyclopropyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 174773049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).