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

C24H22BrNO5 — CID 21079274

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

2-[3-bromo-4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid (PubChem CID 21079274) has the molecular formula C24H22BrNO5 and a molecular weight of 484.35 g/mol. Its IUPAC name is 2-[3-bromo-4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-bromo-4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid
• PubChem CID: 21079274
• Molecular Formula: C24H22BrNO5
• Molecular Weight: 484.35 g/mol
• Exact Mass: 483.07
• IUPAC Name: 2-[3-bromo-4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid
• SMILES: CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1Br)C2
• InChI: InChI=1S/C24H22BrNO5/c1-3-30-22-15-7-5-6-8-16(15)23(31-4-2)21-17(22)13-26(24(21)29)19-10-9-14(11-18(19)25)12-20(27)28/h5-11H,3-4,12-13H2,1-2H3,(H,27,28)
• InChIKey: AWUOGLVMPTYENN-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.35
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[3-bromo-4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid (CID 21079274) is 2-[3-bromo-4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid.

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

The canonical SMILES for 2-[3-bromo-4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid is CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1Br)C2.

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

The InChIKey is AWUOGLVMPTYENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrNO5/c1-3-30-22-15-7-5-6-8-16(15)23(31-4-2)21-17(22)13-26(24(21)29)19-10-9-14(11-18(19)25)12-20(27)28/h5-11H,3-4,12-13H2,1-2H3,(H,27,28).

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

2-[3-bromo-4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid has a molecular weight of 484.35 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-bromo-4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid is sourced from PubChem (CID 21079274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).