2-(1,3-dioxo-5-phenoxyisoindol-2-yl)benzoic acid

C21H13NO5 — CID 1360682

IUPAC2-(1,3-dioxo-5-phenoxyisoindol-2-yl)benzoic acid
SMILESO=C(O)c1ccccc1N1C(=O)c2ccc(Oc3ccccc3)cc2C1=O
InChIInChI=1S/C21H13NO5/c23-19-15-11-10-14(27-13-6-2-1-3-7-13)12-17(15)20(24)22(19)18-9-5-4-8-16(18)21(25)26/h1-12H,(H,25,26)
InChIKeyQSHZJFOQEYUGGQ-UHFFFAOYSA-N
MW359.34 g/mol
LogP3.98
Rot. Bonds4

About 2-(1,3-dioxo-5-phenoxyisoindol-2-yl)benzoic acid

2-(1,3-dioxo-5-phenoxyisoindol-2-yl)benzoic acid (PubChem CID 1360682) has the molecular formula C21H13NO5 and a molecular weight of 359.34 g/mol. Its IUPAC name is 2-(1,3-dioxo-5-phenoxyisoindol-2-yl)benzoic acid.

Molecular Properties

Compound Name2-(1,3-dioxo-5-phenoxyisoindol-2-yl)benzoic acid
PubChem CID1360682
Molecular FormulaC21H13NO5
Molecular Weight359.34 g/mol
Exact Mass359.08
IUPAC Name2-(1,3-dioxo-5-phenoxyisoindol-2-yl)benzoic acid
SMILESO=C(O)c1ccccc1N1C(=O)c2ccc(Oc3ccccc3)cc2C1=O
InChIInChI=1S/C21H13NO5/c23-19-15-11-10-14(27-13-6-2-1-3-7-13)12-17(15)20(24)22(19)18-9-5-4-8-16(18)21(25)26/h1-12H,(H,25,26)
InChIKeyQSHZJFOQEYUGGQ-UHFFFAOYSA-N
XLogP3.98
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[1,3-dioxo-2-(2-phenylphenyl)isoindol-5-yl]oxyphenoxy]benzoic acid
CID 126478004
2-(1,3-dioxo-5-phenoxyisoindol-2-yl)acetic acid
CID 66713203
5-[1-imino-3-oxo-2-(4-phenoxyphenyl)isoindol-5-yl]oxy-2-(4-phenoxyphenyl)isoindole-1,3-dione
CID 123289566
1-methyl-4-phenoxybenzene;phthalic acid
CID 70486584
2-(2,3-dimethylphenyl)-5-[4-[4-[2-(2,3-dimethylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]phenoxy]isoindole-1,3-dione
CID 3108252
[4-(1,3-dioxo-5-phenoxyisoindol-2-yl)phenyl]-triphenylphosphanium
CID 59031820
2-[2-(methylamino)-5-phenoxyphenyl]isoindole-1,3-dione
CID 21037106
2-(1,3-dioxoisoindol-2-yl)-4-(4-methoxyphenyl)benzoic acid
CID 168518194
2-[4-phenoxy-2-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 168516982
2-(3-phenoxyphenyl)isoindole-1,3-dione
CID 3091542
2-(1,3-dioxoisoindol-2-yl)-5-hydroxybenzoic acid
CID 61406083
2-(4-phenoxyphenyl)isoindole-1,3-dione
CID 765459

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-5-phenoxyisoindol-2-yl)benzoic acid?
The IUPAC name of 2-(1,3-dioxo-5-phenoxyisoindol-2-yl)benzoic acid (CID 1360682) is 2-(1,3-dioxo-5-phenoxyisoindol-2-yl)benzoic acid.
What is the SMILES notation for 2-(1,3-dioxo-5-phenoxyisoindol-2-yl)benzoic acid?
The canonical SMILES for 2-(1,3-dioxo-5-phenoxyisoindol-2-yl)benzoic acid is O=C(O)c1ccccc1N1C(=O)c2ccc(Oc3ccccc3)cc2C1=O.
What is the InChIKey of 2-(1,3-dioxo-5-phenoxyisoindol-2-yl)benzoic acid?
The InChIKey is QSHZJFOQEYUGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13NO5/c23-19-15-11-10-14(27-13-6-2-1-3-7-13)12-17(15)20(24)22(19)18-9-5-4-8-16(18)21(25)26/h1-12H,(H,25,26).
What are the key properties of 2-(1,3-dioxo-5-phenoxyisoindol-2-yl)benzoic acid?
2-(1,3-dioxo-5-phenoxyisoindol-2-yl)benzoic acid has a molecular weight of 359.34 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-5-phenoxyisoindol-2-yl)benzoic acid is sourced from PubChem (CID 1360682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).