3-[4,7-difluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanal

C18H14F3NO2 — CID 87419329

IUPAC3-[4,7-difluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanal
SMILESO=CCCC1c2c(F)ccc(F)c2C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C18H14F3NO2/c19-12-5-3-11(4-6-12)10-22-15(2-1-9-23)16-13(20)7-8-14(21)17(16)18(22)24/h3-9,15H,1-2,10H2
InChIKeyLUSMOLLMXXQOET-UHFFFAOYSA-N
MW333.31 g/mol
LogP3.78
Rot. Bonds5

About 3-[4,7-difluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanal

3-[4,7-difluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanal (PubChem CID 87419329) has the molecular formula C18H14F3NO2 and a molecular weight of 333.31 g/mol. Its IUPAC name is 3-[4,7-difluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanal.

Molecular Properties

Compound Name3-[4,7-difluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanal
PubChem CID87419329
Molecular FormulaC18H14F3NO2
Molecular Weight333.31 g/mol
Exact Mass333.10
IUPAC Name3-[4,7-difluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanal
SMILESO=CCCC1c2c(F)ccc(F)c2C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C18H14F3NO2/c19-12-5-3-11(4-6-12)10-22-15(2-1-9-23)16-13(20)7-8-14(21)17(16)18(22)24/h3-9,15H,1-2,10H2
InChIKeyLUSMOLLMXXQOET-UHFFFAOYSA-N
XLogP3.78
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Isopropylphthalimide
CID 67535
Pyrrolidine, 1-(o-benzoylbenzoyl)-
CID 208220
alpha-Phthalimidopropiophenone
CID 519663
N-Cyclohexylphthalimide
CID 225739
2-Benzylisoindolin-1-one
CID 1485883
2-[2-(4-fluorophenyl)-2-oxoethyl]-1H-isoindole-1,3(2H)-dione
CID 2815202
Phthalylglycine aldehyde
CID 76201
1H-Isoindole-1,3(2H)-dione, 2-(1-methylpropyl)-
CID 95380
4,5,6,7-tetrafluoro-2-[(1S)-1-phenylethyl]-2,3-dihydro-1H-isoindole-1,3-dione
CID 9883659
N-(3-Phenylallyl)phthalimide
CID 5389074
2-(2-oxo-2-phenylethyl)-1H-isoindole-1,3(2H)-dione
CID 243038
2-[2-(1-Cyclohexen-1-yl)ethyl]-1H-isoindole-1,3(2H)-dione
CID 572777

Frequently Asked Questions

What is the IUPAC name of 3-[4,7-difluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanal?
The IUPAC name of 3-[4,7-difluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanal (CID 87419329) is 3-[4,7-difluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanal.
What is the SMILES notation for 3-[4,7-difluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanal?
The canonical SMILES for 3-[4,7-difluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanal is O=CCCC1c2c(F)ccc(F)c2C(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of 3-[4,7-difluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanal?
The InChIKey is LUSMOLLMXXQOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO2/c19-12-5-3-11(4-6-12)10-22-15(2-1-9-23)16-13(20)7-8-14(21)17(16)18(22)24/h3-9,15H,1-2,10H2.
What are the key properties of 3-[4,7-difluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanal?
3-[4,7-difluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanal has a molecular weight of 333.31 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,7-difluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]propanal is sourced from PubChem (CID 87419329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).