2-[2-(4-fluorophenyl)-5,6-dimethyl-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde

C18H16FNO2 — CID 174486920

IUPAC2-[2-(4-fluorophenyl)-5,6-dimethyl-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
SMILESCc1cc2c(cc1C)C(C(=O)C=O)N(c1ccc(F)cc1)C2
InChIInChI=1S/C18H16FNO2/c1-11-7-13-9-20(15-5-3-14(19)4-6-15)18(17(22)10-21)16(13)8-12(11)2/h3-8,10,18H,9H2,1-2H3
InChIKeyMRZGFHCSQJSJJU-UHFFFAOYSA-N
MW297.33 g/mol
LogP3.27
Rot. Bonds3

About 2-[2-(4-fluorophenyl)-5,6-dimethyl-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde

2-[2-(4-fluorophenyl)-5,6-dimethyl-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde (PubChem CID 174486920) has the molecular formula C18H16FNO2 and a molecular weight of 297.33 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-5,6-dimethyl-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-5,6-dimethyl-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
PubChem CID174486920
Molecular FormulaC18H16FNO2
Molecular Weight297.33 g/mol
Exact Mass297.12
IUPAC Name2-[2-(4-fluorophenyl)-5,6-dimethyl-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
SMILESCc1cc2c(cc1C)C(C(=O)C=O)N(c1ccc(F)cc1)C2
InChIInChI=1S/C18H16FNO2/c1-11-7-13-9-20(15-5-3-14(19)4-6-15)18(17(22)10-21)16(13)8-12(11)2/h3-8,10,18H,9H2,1-2H3
InChIKeyMRZGFHCSQJSJJU-UHFFFAOYSA-N
XLogP3.27
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 53.27
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

1-[1-[(4-Fluorophenyl)methyl]-4,6-dimethyl-2,3-dihydroindol-5-yl]-4,4-dimethylpentan-2-one
CID 58270945
1-[1-[(3,4-Difluorophenyl)methyl]-4,6-dimethyl-2,3-dihydroindol-5-yl]-4,4-dimethylpentan-2-one
CID 58270947
1-[1-[(3,5-Difluorophenyl)methyl]-4,6-dimethyl-2,3-dihydroindol-5-yl]-4,4-dimethylpentan-2-one
CID 58270958
2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)acetaldehyde
CID 87623701
3-[2-(4-fluorophenyl)-5,6-dimethyl-3-oxo-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)propanal
CID 87623826
2-[2-(3-fluorophenyl)-5,6-dimethyl-3-oxo-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)acetaldehyde
CID 87624422
4-(4,5-Difluoro-6-prop-1-enyl-7-prop-1-en-2-yl-1,3-dihydroisoindol-2-yl)benzaldehyde
CID 123135916
4-(4,5-Difluoro-7-prop-1-en-2-yl-6-propyl-1,3-dihydroisoindol-2-yl)benzaldehyde
CID 123746659
2-(3-fluoro-N-methylanilino)-2-(2-heptan-3-ylphenyl)acetaldehyde
CID 130470343
[2-(3-Fluorophenyl)-5,6-dimethyl-1,3-dihydroisoindol-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 141201390
2-[4-Fluoro-1-[4-[2-(2-methylphenyl)ethyl]phenyl]pyrrolidin-2-yl]acetaldehyde
CID 144167339
2-[1-[4-[(3-Fluoro-4-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetaldehyde
CID 144167375

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-5,6-dimethyl-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[2-(4-fluorophenyl)-5,6-dimethyl-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde (CID 174486920) is 2-[2-(4-fluorophenyl)-5,6-dimethyl-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-5,6-dimethyl-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[2-(4-fluorophenyl)-5,6-dimethyl-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde is Cc1cc2c(cc1C)C(C(=O)C=O)N(c1ccc(F)cc1)C2.
What is the InChIKey of 2-[2-(4-fluorophenyl)-5,6-dimethyl-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
The InChIKey is MRZGFHCSQJSJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO2/c1-11-7-13-9-20(15-5-3-14(19)4-6-15)18(17(22)10-21)16(13)8-12(11)2/h3-8,10,18H,9H2,1-2H3.
What are the key properties of 2-[2-(4-fluorophenyl)-5,6-dimethyl-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
2-[2-(4-fluorophenyl)-5,6-dimethyl-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde has a molecular weight of 297.33 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)-5,6-dimethyl-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 174486920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).