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

C22H16ClNO4 — CID 51350114

IUPAC4-[[1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)c3ccccc3C2(O)c2ccc(Cl)cc2)cc1
InChIInChI=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)
InChIKeyZPVWVZMIDHYDQP-UHFFFAOYSA-N
MW393.83 g/mol
LogP3.89
Rot. Bonds4

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 Name4-[[1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzoic acid
PubChem CID51350114
Molecular FormulaC22H16ClNO4
Molecular Weight393.83 g/mol
Exact Mass393.08
IUPAC Name4-[[1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)c3ccccc3C2(O)c2ccc(Cl)cc2)cc1
InChIInChI=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)
InChIKeyZPVWVZMIDHYDQP-UHFFFAOYSA-N
XLogP3.89
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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).