4-[3-(1,3-dioxoisoindol-2-yl)phenyl]benzoic acid

C21H13NO4 — CID 168517547

IUPAC4-[3-(1,3-dioxoisoindol-2-yl)phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cccc(N3C(=O)c4ccccc4C3=O)c2)cc1
InChIInChI=1S/C21H13NO4/c23-19-17-6-1-2-7-18(17)20(24)22(19)16-5-3-4-15(12-16)13-8-10-14(11-9-13)21(25)26/h1-12H,(H,25,26)
InChIKeyCATAELMBKMITHP-UHFFFAOYSA-N
MW343.34 g/mol
LogP3.85
Rot. Bonds3

About 4-[3-(1,3-dioxoisoindol-2-yl)phenyl]benzoic acid

4-[3-(1,3-dioxoisoindol-2-yl)phenyl]benzoic acid (PubChem CID 168517547) has the molecular formula C21H13NO4 and a molecular weight of 343.34 g/mol. Its IUPAC name is 4-[3-(1,3-dioxoisoindol-2-yl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-(1,3-dioxoisoindol-2-yl)phenyl]benzoic acid
PubChem CID168517547
Molecular FormulaC21H13NO4
Molecular Weight343.34 g/mol
Exact Mass343.08
IUPAC Name4-[3-(1,3-dioxoisoindol-2-yl)phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cccc(N3C(=O)c4ccccc4C3=O)c2)cc1
InChIInChI=1S/C21H13NO4/c23-19-17-6-1-2-7-18(17)20(24)22(19)16-5-3-4-15(12-16)13-8-10-14(11-9-13)21(25)26/h1-12H,(H,25,26)
InChIKeyCATAELMBKMITHP-UHFFFAOYSA-N
XLogP3.85
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-fluorophenyl)phenyl]isoindole-1,3-dione
CID 168517354
4-[3-[13-[3,5-bis(4-carboxyphenyl)phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-5-(4-carboxyphenyl)phenyl]benzoic acid
CID 146507783
2-[3-[4-[3,5-bis[4-[3-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenyl]benzoyl]benzoyl]phenyl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione
CID 102195580
2-[3-(3,4-dichlorophenyl)phenyl]isoindole-1,3-dione
CID 168517614
3-phenylbenzoic acid;4-phenylbenzoic acid
CID 161256783
3-(4-carboxyphenyl)benzoic acid
CID 11550488
5-(3-hydroxy-3-methylbut-1-ynyl)-2-(3-phenylphenyl)isoindole-1,3-dione
CID 70910256
N,N-dimethylformamide;4-(1,3-dioxoisoindol-2-yl)benzoic acid
CID 139070471
2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-methylpropanoic acid
CID 58721880
2-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]isoindole-1,3-dione
CID 19324413
4-(1,3-dioxoisoindol-2-yl)phthalic acid
CID 168515933
4-(2,7-diphenylcarbazol-9-yl)-2-(3-phenylphenyl)isoindole-1,3-dione
CID 134233887

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-dioxoisoindol-2-yl)phenyl]benzoic acid?
The IUPAC name of 4-[3-(1,3-dioxoisoindol-2-yl)phenyl]benzoic acid (CID 168517547) is 4-[3-(1,3-dioxoisoindol-2-yl)phenyl]benzoic acid.
What is the SMILES notation for 4-[3-(1,3-dioxoisoindol-2-yl)phenyl]benzoic acid?
The canonical SMILES for 4-[3-(1,3-dioxoisoindol-2-yl)phenyl]benzoic acid is O=C(O)c1ccc(-c2cccc(N3C(=O)c4ccccc4C3=O)c2)cc1.
What is the InChIKey of 4-[3-(1,3-dioxoisoindol-2-yl)phenyl]benzoic acid?
The InChIKey is CATAELMBKMITHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13NO4/c23-19-17-6-1-2-7-18(17)20(24)22(19)16-5-3-4-15(12-16)13-8-10-14(11-9-13)21(25)26/h1-12H,(H,25,26).
What are the key properties of 4-[3-(1,3-dioxoisoindol-2-yl)phenyl]benzoic acid?
4-[3-(1,3-dioxoisoindol-2-yl)phenyl]benzoic acid has a molecular weight of 343.34 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-dioxoisoindol-2-yl)phenyl]benzoic acid is sourced from PubChem (CID 168517547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).