4-[[1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzoic acid

C₂₂H₁₆ClNO₄ — CID 51350114

About 4-[[1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzoic acid

4-[[1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzoic acid (PubChem CID 51350114) has the molecular formula C₂₂H₁₆ClNO₄ and a molecular weight of 393.83 g/mol. Its IUPAC name is 4-[[1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzoic acid
• PubChem CID: 51350114
• Molecular Formula: C₂₂H₁₆ClNO₄
• Molecular Weight: 393.83 g/mol
• Exact Mass: 393.08
• IUPAC Name: 4-[[1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzoic acid
• SMILES: O=C(O)c1ccc(CN2C(=O)c3ccccc3C2(O)c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C22H16ClNO4/c23-17-11-9-16(10-12-17)22(28)19-4-2-1-3-18(19)20(25)24(22)13-14-5-7-15(8-6-14)21(26)27/h1-12,28H,13H2,(H,26,27)
• InChIKey: ZPVWVZMIDHYDQP-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 77.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.83
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzoic acid?

The IUPAC name of 4-[[1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzoic acid (CID 51350114) is 4-[[1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzoic acid.

What is the SMILES notation for 4-[[1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzoic acid?

The canonical SMILES for 4-[[1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2C(=O)c3ccccc3C2(O)c2ccc(Cl)cc2)cc1.

What is the InChIKey of 4-[[1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzoic acid?

The InChIKey is ZPVWVZMIDHYDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClNO4/c23-17-11-9-16(10-12-17)22(28)19-4-2-1-3-18(19)20(25)24(22)13-14-5-7-15(8-6-14)21(26)27/h1-12,28H,13H2,(H,26,27).

What are the key properties of 4-[[1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzoic acid?

4-[[1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzoic acid has a molecular weight of 393.83 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzoic acid is sourced from PubChem (CID 51350114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 51350114 — identifiers, structure, computed properties (public domain)

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