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

C24H20F3NO5 — CID 89091724

IUPAC2-[4-[9-(2,2-difluoroethoxy)-4-ethoxy-1-hydroxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetaldehyde
SMILESCCOc1c2c(c(OCC(F)F)c3ccccc13)C(O)N(c1ccc(CC=O)cc1F)C2=O
InChIInChI=1S/C24H20F3NO5/c1-2-32-21-14-5-3-4-6-15(14)22(33-12-18(26)27)20-19(21)23(30)28(24(20)31)17-8-7-13(9-10-29)11-16(17)25/h3-8,10-11,18,24,31H,2,9,12H2,1H3
InChIKeyFNYAMSISYUMPQD-UHFFFAOYSA-N
MW459.42 g/mol
LogP4.41
Rot. Bonds8

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

2-[4-[9-(2,2-difluoroethoxy)-4-ethoxy-1-hydroxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetaldehyde (PubChem CID 89091724) has the molecular formula C24H20F3NO5 and a molecular weight of 459.42 g/mol. Its IUPAC name is 2-[4-[9-(2,2-difluoroethoxy)-4-ethoxy-1-hydroxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetaldehyde.

Molecular Properties

Compound Name2-[4-[9-(2,2-difluoroethoxy)-4-ethoxy-1-hydroxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetaldehyde
PubChem CID89091724
Molecular FormulaC24H20F3NO5
Molecular Weight459.42 g/mol
Exact Mass459.13
IUPAC Name2-[4-[9-(2,2-difluoroethoxy)-4-ethoxy-1-hydroxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetaldehyde
SMILESCCOc1c2c(c(OCC(F)F)c3ccccc13)C(O)N(c1ccc(CC=O)cc1F)C2=O
InChIInChI=1S/C24H20F3NO5/c1-2-32-21-14-5-3-4-6-15(14)22(33-12-18(26)27)20-19(21)23(30)28(24(20)31)17-8-7-13(9-10-29)11-16(17)25/h3-8,10-11,18,24,31H,2,9,12H2,1H3
InChIKeyFNYAMSISYUMPQD-UHFFFAOYSA-N
XLogP4.41
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-difluoroethoxy)-4-ethoxy-1-hydroxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetaldehyde?
The IUPAC name of 2-[4-[9-(2,2-difluoroethoxy)-4-ethoxy-1-hydroxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetaldehyde (CID 89091724) is 2-[4-[9-(2,2-difluoroethoxy)-4-ethoxy-1-hydroxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetaldehyde.
What is the SMILES notation for 2-[4-[9-(2,2-difluoroethoxy)-4-ethoxy-1-hydroxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetaldehyde?
The canonical SMILES for 2-[4-[9-(2,2-difluoroethoxy)-4-ethoxy-1-hydroxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetaldehyde is CCOc1c2c(c(OCC(F)F)c3ccccc13)C(O)N(c1ccc(CC=O)cc1F)C2=O.
What is the InChIKey of 2-[4-[9-(2,2-difluoroethoxy)-4-ethoxy-1-hydroxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetaldehyde?
The InChIKey is FNYAMSISYUMPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3NO5/c1-2-32-21-14-5-3-4-6-15(14)22(33-12-18(26)27)20-19(21)23(30)28(24(20)31)17-8-7-13(9-10-29)11-16(17)25/h3-8,10-11,18,24,31H,2,9,12H2,1H3.
What are the key properties of 2-[4-[9-(2,2-difluoroethoxy)-4-ethoxy-1-hydroxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetaldehyde?
2-[4-[9-(2,2-difluoroethoxy)-4-ethoxy-1-hydroxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetaldehyde has a molecular weight of 459.42 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[9-(2,2-difluoroethoxy)-4-ethoxy-1-hydroxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetaldehyde is sourced from PubChem (CID 89091724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).