2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methoxyphenyl]acetic acid

C25H25NO6 — CID 21079282

About 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methoxyphenyl]acetic acid

2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methoxyphenyl]acetic acid (PubChem CID 21079282) has the molecular formula C25H25NO6 and a molecular weight of 435.48 g/mol. Its IUPAC name is 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methoxyphenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methoxyphenyl]acetic acid
• PubChem CID: 21079282
• Molecular Formula: C25H25NO6
• Molecular Weight: 435.48 g/mol
• Exact Mass: 435.17
• IUPAC Name: 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methoxyphenyl]acetic acid
• SMILES: CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1OC)C2
• InChI: InChI=1S/C25H25NO6/c1-4-31-23-16-8-6-7-9-17(16)24(32-5-2)22-18(23)14-26(25(22)29)19-11-10-15(13-21(27)28)12-20(19)30-3/h6-12H,4-5,13-14H2,1-3H3,(H,27,28)
• InChIKey: FLZZSJCXDGREJO-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.48
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methoxyphenyl]acetic acid?

The IUPAC name of 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methoxyphenyl]acetic acid (CID 21079282) is 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methoxyphenyl]acetic acid.

What is the SMILES notation for 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methoxyphenyl]acetic acid?

The canonical SMILES for 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methoxyphenyl]acetic acid is CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1OC)C2.

What is the InChIKey of 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methoxyphenyl]acetic acid?

The InChIKey is FLZZSJCXDGREJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO6/c1-4-31-23-16-8-6-7-9-17(16)24(32-5-2)22-18(23)14-26(25(22)29)19-11-10-15(13-21(27)28)12-20(19)30-3/h6-12H,4-5,13-14H2,1-3H3,(H,27,28).

What are the key properties of 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methoxyphenyl]acetic acid?

2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methoxyphenyl]acetic acid has a molecular weight of 435.48 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methoxyphenyl]acetic acid is sourced from PubChem (CID 21079282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).