2-[4-(1,3-dioxo-9-phenylmethoxy-4-propan-2-yloxybenzo[f]isoindol-2-yl)-2-fluorophenyl]acetaldehyde

C30H24FNO5 — CID 88563274

About 2-[4-(1,3-dioxo-9-phenylmethoxy-4-propan-2-yloxybenzo[f]isoindol-2-yl)-2-fluorophenyl]acetaldehyde

2-[4-(1,3-dioxo-9-phenylmethoxy-4-propan-2-yloxybenzo[f]isoindol-2-yl)-2-fluorophenyl]acetaldehyde (PubChem CID 88563274) has the molecular formula C30H24FNO5 and a molecular weight of 497.52 g/mol. Its IUPAC name is 2-[4-(1,3-dioxo-9-phenylmethoxy-4-propan-2-yloxybenzo[f]isoindol-2-yl)-2-fluorophenyl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[4-(1,3-dioxo-9-phenylmethoxy-4-propan-2-yloxybenzo[f]isoindol-2-yl)-2-fluorophenyl]acetaldehyde
• PubChem CID: 88563274
• Molecular Formula: C30H24FNO5
• Molecular Weight: 497.52 g/mol
• Exact Mass: 497.16
• IUPAC Name: 2-[4-(1,3-dioxo-9-phenylmethoxy-4-propan-2-yloxybenzo[f]isoindol-2-yl)-2-fluorophenyl]acetaldehyde
• SMILES: CC(C)Oc1c2c(c(OCc3ccccc3)c3ccccc13)C(=O)N(c1ccc(CC=O)c(F)c1)C2=O
• InChI: InChI=1S/C30H24FNO5/c1-18(2)37-28-23-11-7-6-10-22(23)27(36-17-19-8-4-3-5-9-19)25-26(28)30(35)32(29(25)34)21-13-12-20(14-15-33)24(31)16-21/h3-13,15-16,18H,14,17H2,1-2H3
• InChIKey: CABMLVCTMRFKHZ-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.52
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dioxo-9-phenylmethoxy-4-propan-2-yloxybenzo[f]isoindol-2-yl)-2-fluorophenyl]acetaldehyde?

The IUPAC name of 2-[4-(1,3-dioxo-9-phenylmethoxy-4-propan-2-yloxybenzo[f]isoindol-2-yl)-2-fluorophenyl]acetaldehyde (CID 88563274) is 2-[4-(1,3-dioxo-9-phenylmethoxy-4-propan-2-yloxybenzo[f]isoindol-2-yl)-2-fluorophenyl]acetaldehyde.

What is the SMILES notation for 2-[4-(1,3-dioxo-9-phenylmethoxy-4-propan-2-yloxybenzo[f]isoindol-2-yl)-2-fluorophenyl]acetaldehyde?

The canonical SMILES for 2-[4-(1,3-dioxo-9-phenylmethoxy-4-propan-2-yloxybenzo[f]isoindol-2-yl)-2-fluorophenyl]acetaldehyde is CC(C)Oc1c2c(c(OCc3ccccc3)c3ccccc13)C(=O)N(c1ccc(CC=O)c(F)c1)C2=O.

What is the InChIKey of 2-[4-(1,3-dioxo-9-phenylmethoxy-4-propan-2-yloxybenzo[f]isoindol-2-yl)-2-fluorophenyl]acetaldehyde?

The InChIKey is CABMLVCTMRFKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24FNO5/c1-18(2)37-28-23-11-7-6-10-22(23)27(36-17-19-8-4-3-5-9-19)25-26(28)30(35)32(29(25)34)21-13-12-20(14-15-33)24(31)16-21/h3-13,15-16,18H,14,17H2,1-2H3.

What are the key properties of 2-[4-(1,3-dioxo-9-phenylmethoxy-4-propan-2-yloxybenzo[f]isoindol-2-yl)-2-fluorophenyl]acetaldehyde?

2-[4-(1,3-dioxo-9-phenylmethoxy-4-propan-2-yloxybenzo[f]isoindol-2-yl)-2-fluorophenyl]acetaldehyde has a molecular weight of 497.52 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,3-dioxo-9-phenylmethoxy-4-propan-2-yloxybenzo[f]isoindol-2-yl)-2-fluorophenyl]acetaldehyde is sourced from PubChem (CID 88563274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).