2-[4-[9-(2,2-difluoroethyl)-4-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetaldehyde

C24H20F3NO3 — CID 88867516

IUPAC2-[4-[9-(2,2-difluoroethyl)-4-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetaldehyde
SMILESCCOc1c2c(c(CC(F)F)c3ccccc13)CN(c1ccc(CC=O)cc1F)C2=O
InChIInChI=1S/C24H20F3NO3/c1-2-31-23-16-6-4-3-5-15(16)17(12-21(26)27)18-13-28(24(30)22(18)23)20-8-7-14(9-10-29)11-19(20)25/h3-8,10-11,21H,2,9,12-13H2,1H3
InChIKeyGBCFJADNANDUOK-UHFFFAOYSA-N
MW427.42 g/mol
LogP5.09
Rot. Bonds7

About 2-[4-[9-(2,2-difluoroethyl)-4-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetaldehyde

2-[4-[9-(2,2-difluoroethyl)-4-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetaldehyde (PubChem CID 88867516) has the molecular formula C24H20F3NO3 and a molecular weight of 427.42 g/mol. Its IUPAC name is 2-[4-[9-(2,2-difluoroethyl)-4-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetaldehyde.

Molecular Properties

Compound Name2-[4-[9-(2,2-difluoroethyl)-4-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetaldehyde
PubChem CID88867516
Molecular FormulaC24H20F3NO3
Molecular Weight427.42 g/mol
Exact Mass427.14
IUPAC Name2-[4-[9-(2,2-difluoroethyl)-4-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetaldehyde
SMILESCCOc1c2c(c(CC(F)F)c3ccccc13)CN(c1ccc(CC=O)cc1F)C2=O
InChIInChI=1S/C24H20F3NO3/c1-2-31-23-16-6-4-3-5-15(16)17(12-21(26)27)18-13-28(24(30)22(18)23)20-8-7-14(9-10-29)11-19(20)25/h3-8,10-11,21H,2,9,12-13H2,1H3
InChIKeyGBCFJADNANDUOK-UHFFFAOYSA-N
XLogP5.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.42
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[9-(2,2-difluoroethyl)-4-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetaldehyde?
The IUPAC name of 2-[4-[9-(2,2-difluoroethyl)-4-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetaldehyde (CID 88867516) is 2-[4-[9-(2,2-difluoroethyl)-4-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetaldehyde.
What is the SMILES notation for 2-[4-[9-(2,2-difluoroethyl)-4-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetaldehyde?
The canonical SMILES for 2-[4-[9-(2,2-difluoroethyl)-4-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetaldehyde is CCOc1c2c(c(CC(F)F)c3ccccc13)CN(c1ccc(CC=O)cc1F)C2=O.
What is the InChIKey of 2-[4-[9-(2,2-difluoroethyl)-4-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetaldehyde?
The InChIKey is GBCFJADNANDUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3NO3/c1-2-31-23-16-6-4-3-5-15(16)17(12-21(26)27)18-13-28(24(30)22(18)23)20-8-7-14(9-10-29)11-19(20)25/h3-8,10-11,21H,2,9,12-13H2,1H3.
What are the key properties of 2-[4-[9-(2,2-difluoroethyl)-4-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetaldehyde?
2-[4-[9-(2,2-difluoroethyl)-4-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetaldehyde has a molecular weight of 427.42 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[9-(2,2-difluoroethyl)-4-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetaldehyde is sourced from PubChem (CID 88867516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).