2-[2-[[4-(2-fluoroethenyl)phenyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde

C19H16FNO2 — CID 174797643

IUPAC2-[2-[[4-(2-fluoroethenyl)phenyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
SMILESO=CC(=O)C1c2ccccc2CN1Cc1ccc(C=CF)cc1
InChIInChI=1S/C19H16FNO2/c20-10-9-14-5-7-15(8-6-14)11-21-12-16-3-1-2-4-17(16)19(21)18(23)13-22/h1-10,13,19H,11-12H2
InChIKeyPRMQGSITYRFQFI-UHFFFAOYSA-N
MW309.34 g/mol
LogP3.45
Rot. Bonds5

About 2-[2-[[4-(2-fluoroethenyl)phenyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde

2-[2-[[4-(2-fluoroethenyl)phenyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde (PubChem CID 174797643) has the molecular formula C19H16FNO2 and a molecular weight of 309.34 g/mol. Its IUPAC name is 2-[2-[[4-(2-fluoroethenyl)phenyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[2-[[4-(2-fluoroethenyl)phenyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
PubChem CID174797643
Molecular FormulaC19H16FNO2
Molecular Weight309.34 g/mol
Exact Mass309.12
IUPAC Name2-[2-[[4-(2-fluoroethenyl)phenyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
SMILESO=CC(=O)C1c2ccccc2CN1Cc1ccc(C=CF)cc1
InChIInChI=1S/C19H16FNO2/c20-10-9-14-5-7-15(8-6-14)11-21-12-16-3-1-2-4-17(16)19(21)18(23)13-22/h1-10,13,19H,11-12H2
InChIKeyPRMQGSITYRFQFI-UHFFFAOYSA-N
XLogP3.45
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 53.45
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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Related Compounds

4-(1,3-Dimethylideneisoindol-2-yl)-4-(4-fluorophenyl)butan-2-one
CID 134189096
2-[[1-[2-(4-Fluorophenyl)ethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174442297
6-Fluoro-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174442358
4-Fluoro-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174442387
2-[[1-[2-(4-Fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174442393
2-[[1-[(4-Fluorophenyl)methyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174442494
5-Fluoro-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174456380
2-[[1-[4-(4-Fluorophenyl)-4-oxobutyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174456400
2-[2-(4-Fluorophenyl)-5,6-dimethyl-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 174486920
2-[(4-Fluorophenyl)methyl]-7-iodo-1,3-dihydroisoindole-1-carbaldehyde
CID 174526567
2-[(4-Ethylphenyl)methyl]-5-fluoro-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde
CID 174526652
2-Benzyl-6-fluoro-1,3-dihydroisoindole-1-carbaldehyde
CID 174526667

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(2-fluoroethenyl)phenyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[2-[[4-(2-fluoroethenyl)phenyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde (CID 174797643) is 2-[2-[[4-(2-fluoroethenyl)phenyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[2-[[4-(2-fluoroethenyl)phenyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[2-[[4-(2-fluoroethenyl)phenyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde is O=CC(=O)C1c2ccccc2CN1Cc1ccc(C=CF)cc1.
What is the InChIKey of 2-[2-[[4-(2-fluoroethenyl)phenyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
The InChIKey is PRMQGSITYRFQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FNO2/c20-10-9-14-5-7-15(8-6-14)11-21-12-16-3-1-2-4-17(16)19(21)18(23)13-22/h1-10,13,19H,11-12H2.
What are the key properties of 2-[2-[[4-(2-fluoroethenyl)phenyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
2-[2-[[4-(2-fluoroethenyl)phenyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde has a molecular weight of 309.34 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(2-fluoroethenyl)phenyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 174797643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).