2-[4-[4-(difluoromethoxy)-3-oxo-9-propan-2-yloxy-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetaldehyde

C24H20F3NO4 — CID 88563524

IUPAC2-[4-[4-(difluoromethoxy)-3-oxo-9-propan-2-yloxy-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetaldehyde
SMILESCC(C)Oc1c2c(c(OC(F)F)c3ccccc13)C(=O)N(c1ccc(CC=O)cc1F)C2
InChIInChI=1S/C24H20F3NO4/c1-13(2)31-21-15-5-3-4-6-16(15)22(32-24(26)27)20-17(21)12-28(23(20)30)19-8-7-14(9-10-29)11-18(19)25/h3-8,10-11,13,24H,9,12H2,1-2H3
InChIKeyODKWJHILOVNLMI-UHFFFAOYSA-N
MW443.42 g/mol
LogP5.27
Rot. Bonds7

About 2-[4-[4-(difluoromethoxy)-3-oxo-9-propan-2-yloxy-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetaldehyde

2-[4-[4-(difluoromethoxy)-3-oxo-9-propan-2-yloxy-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetaldehyde (PubChem CID 88563524) has the molecular formula C24H20F3NO4 and a molecular weight of 443.42 g/mol. Its IUPAC name is 2-[4-[4-(difluoromethoxy)-3-oxo-9-propan-2-yloxy-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetaldehyde.

Molecular Properties

Compound Name2-[4-[4-(difluoromethoxy)-3-oxo-9-propan-2-yloxy-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetaldehyde
PubChem CID88563524
Molecular FormulaC24H20F3NO4
Molecular Weight443.42 g/mol
Exact Mass443.13
IUPAC Name2-[4-[4-(difluoromethoxy)-3-oxo-9-propan-2-yloxy-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetaldehyde
SMILESCC(C)Oc1c2c(c(OC(F)F)c3ccccc13)C(=O)N(c1ccc(CC=O)cc1F)C2
InChIInChI=1S/C24H20F3NO4/c1-13(2)31-21-15-5-3-4-6-16(15)22(32-24(26)27)20-17(21)12-28(23(20)30)19-8-7-14(9-10-29)11-18(19)25/h3-8,10-11,13,24H,9,12H2,1-2H3
InChIKeyODKWJHILOVNLMI-UHFFFAOYSA-N
XLogP5.27
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.42
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[4-(difluoromethoxy)-3-oxo-9-propan-2-yloxy-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(difluoromethoxy)-3-oxo-9-propan-2-yloxy-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetaldehyde?
The IUPAC name of 2-[4-[4-(difluoromethoxy)-3-oxo-9-propan-2-yloxy-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetaldehyde (CID 88563524) is 2-[4-[4-(difluoromethoxy)-3-oxo-9-propan-2-yloxy-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetaldehyde.
What is the SMILES notation for 2-[4-[4-(difluoromethoxy)-3-oxo-9-propan-2-yloxy-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetaldehyde?
The canonical SMILES for 2-[4-[4-(difluoromethoxy)-3-oxo-9-propan-2-yloxy-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetaldehyde is CC(C)Oc1c2c(c(OC(F)F)c3ccccc13)C(=O)N(c1ccc(CC=O)cc1F)C2.
What is the InChIKey of 2-[4-[4-(difluoromethoxy)-3-oxo-9-propan-2-yloxy-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetaldehyde?
The InChIKey is ODKWJHILOVNLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3NO4/c1-13(2)31-21-15-5-3-4-6-16(15)22(32-24(26)27)20-17(21)12-28(23(20)30)19-8-7-14(9-10-29)11-18(19)25/h3-8,10-11,13,24H,9,12H2,1-2H3.
What are the key properties of 2-[4-[4-(difluoromethoxy)-3-oxo-9-propan-2-yloxy-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetaldehyde?
2-[4-[4-(difluoromethoxy)-3-oxo-9-propan-2-yloxy-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetaldehyde has a molecular weight of 443.42 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(difluoromethoxy)-3-oxo-9-propan-2-yloxy-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetaldehyde is sourced from PubChem (CID 88563524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).