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

C20H18FNO2 — CID 174738752

IUPAC2-[2-[3-(4-fluorophenyl)cyclobutyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
SMILESO=CC(=O)C1c2ccccc2CN1C1CC(c2ccc(F)cc2)C1
InChIInChI=1S/C20H18FNO2/c21-16-7-5-13(6-8-16)15-9-17(10-15)22-11-14-3-1-2-4-18(14)20(22)19(24)12-23/h1-8,12,15,17,20H,9-11H2
InChIKeyPKHDLKBSOUPPGY-UHFFFAOYSA-N
MW323.37 g/mol
LogP3.40
Rot. Bonds4

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

2-[2-[3-(4-fluorophenyl)cyclobutyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde (PubChem CID 174738752) has the molecular formula C20H18FNO2 and a molecular weight of 323.37 g/mol. Its IUPAC name is 2-[2-[3-(4-fluorophenyl)cyclobutyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[2-[3-(4-fluorophenyl)cyclobutyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
PubChem CID174738752
Molecular FormulaC20H18FNO2
Molecular Weight323.37 g/mol
Exact Mass323.13
IUPAC Name2-[2-[3-(4-fluorophenyl)cyclobutyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
SMILESO=CC(=O)C1c2ccccc2CN1C1CC(c2ccc(F)cc2)C1
InChIInChI=1S/C20H18FNO2/c21-16-7-5-13(6-8-16)15-9-17(10-15)22-11-14-3-1-2-4-18(14)20(22)19(24)12-23/h1-8,12,15,17,20H,9-11H2
InChIKeyPKHDLKBSOUPPGY-UHFFFAOYSA-N
XLogP3.40
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 53.40
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

2-(1-Benzylpyrrolidin-3-yl)-2-(2,4-difluorophenyl)acetaldehyde
CID 18965337
1-Benzyl-2-(2,4-difluorophenyl)pyrrolidine-3-carbaldehyde
CID 21758313
1-Benzyl-4-(3-fluorophenyl)pyrrolidine-3-carbaldehyde
CID 21912715
(2S,4R,6R)-17-fluoro-3-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene-3,4-dicarbaldehyde
CID 59465276
(3aR,4R,7aR)-2-benzyl-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-isoindol-5-one
CID 68535724
(3aS,4S,7aS)-2-benzyl-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-isoindol-5-one
CID 68539106
(3aS)-2-benzyl-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-isoindol-5-one
CID 69626772
2-[1-Benzyl-4-(4-fluorophenyl)pyrrolidin-3-yl]acetaldehyde
CID 87550941
(3R,4S)-1-benzyl-4-(3-fluorophenyl)pyrrolidine-3-carbaldehyde
CID 87799159
(2S,4R,6R)-17-fluoro-3-(hydroxymethyl)-3-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene-4-carbaldehyde
CID 88998684
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(4-fluorophenyl)cyclobutyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[2-[3-(4-fluorophenyl)cyclobutyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde (CID 174738752) is 2-[2-[3-(4-fluorophenyl)cyclobutyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[2-[3-(4-fluorophenyl)cyclobutyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[2-[3-(4-fluorophenyl)cyclobutyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde is O=CC(=O)C1c2ccccc2CN1C1CC(c2ccc(F)cc2)C1.
What is the InChIKey of 2-[2-[3-(4-fluorophenyl)cyclobutyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
The InChIKey is PKHDLKBSOUPPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO2/c21-16-7-5-13(6-8-16)15-9-17(10-15)22-11-14-3-1-2-4-18(14)20(22)19(24)12-23/h1-8,12,15,17,20H,9-11H2.
What are the key properties of 2-[2-[3-(4-fluorophenyl)cyclobutyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
2-[2-[3-(4-fluorophenyl)cyclobutyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde has a molecular weight of 323.37 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(4-fluorophenyl)cyclobutyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 174738752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).