2-(1,3-dioxoisoindol-2-yl)-4-(4-methoxyphenyl)benzoic acid

C22H15NO5 — CID 168518194

IUPAC2-(1,3-dioxoisoindol-2-yl)-4-(4-methoxyphenyl)benzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)c(N3C(=O)c4ccccc4C3=O)c2)cc1
InChIInChI=1S/C22H15NO5/c1-28-15-9-6-13(7-10-15)14-8-11-18(22(26)27)19(12-14)23-20(24)16-4-2-3-5-17(16)21(23)25/h2-12H,1H3,(H,26,27)
InChIKeyKFRXONRBBBBLHC-UHFFFAOYSA-N
MW373.36 g/mol
LogP3.86
Rot. Bonds4

About 2-(1,3-dioxoisoindol-2-yl)-4-(4-methoxyphenyl)benzoic acid

2-(1,3-dioxoisoindol-2-yl)-4-(4-methoxyphenyl)benzoic acid (PubChem CID 168518194) has the molecular formula C22H15NO5 and a molecular weight of 373.36 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-4-(4-methoxyphenyl)benzoic acid.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-4-(4-methoxyphenyl)benzoic acid
PubChem CID168518194
Molecular FormulaC22H15NO5
Molecular Weight373.36 g/mol
Exact Mass373.10
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-4-(4-methoxyphenyl)benzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)c(N3C(=O)c4ccccc4C3=O)c2)cc1
InChIInChI=1S/C22H15NO5/c1-28-15-9-6-13(7-10-15)14-8-11-18(22(26)27)19(12-14)23-20(24)16-4-2-3-5-17(16)21(23)25/h2-12H,1H3,(H,26,27)
InChIKeyKFRXONRBBBBLHC-UHFFFAOYSA-N
XLogP3.86
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 53.86
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

2-[4-(4-methoxyphenyl)phenyl]isoindole-1,3-dione
CID 123891314
2-[5-methoxy-2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]isoindole-1,3-dione
CID 177450628
1-[2-(4-methoxyphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 69123641
2-(1,3-dioxo-5-phenoxyisoindol-2-yl)benzoic acid
CID 1360682
N-[2-(1,3-dioxoisoindol-2-yl)-4-methoxyphenyl]acetamide
CID 10335547
2-(2-hydroxy-5-phenylphenyl)isoindole-1,3-dione
CID 172816756
4-(4-methoxyphenyl)-2-(trifluoromethyl)benzoic acid
CID 107333222
2-(1,3-dioxobenzo[de]isoquinolin-2-yl)terephthalic acid
CID 101498654
2-[3-(6-methoxynaphthalen-2-yl)phenyl]isoindole-1,3-dione
CID 168516695
2-[2-(4-chlorobenzoyl)-4-methoxyphenyl]isoindole-1,3-dione
CID 168519707
dimethyl 4-(4-methoxyphenyl)benzene-1,2-dicarboxylate
CID 135017986
5-methoxy-2-(4-methoxyphenyl)benzoic acid
CID 2060525

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-4-(4-methoxyphenyl)benzoic acid?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-4-(4-methoxyphenyl)benzoic acid (CID 168518194) is 2-(1,3-dioxoisoindol-2-yl)-4-(4-methoxyphenyl)benzoic acid.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-4-(4-methoxyphenyl)benzoic acid?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-4-(4-methoxyphenyl)benzoic acid is COc1ccc(-c2ccc(C(=O)O)c(N3C(=O)c4ccccc4C3=O)c2)cc1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-4-(4-methoxyphenyl)benzoic acid?
The InChIKey is KFRXONRBBBBLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO5/c1-28-15-9-6-13(7-10-15)14-8-11-18(22(26)27)19(12-14)23-20(24)16-4-2-3-5-17(16)21(23)25/h2-12H,1H3,(H,26,27).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-4-(4-methoxyphenyl)benzoic acid?
2-(1,3-dioxoisoindol-2-yl)-4-(4-methoxyphenyl)benzoic acid has a molecular weight of 373.36 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-4-(4-methoxyphenyl)benzoic acid is sourced from PubChem (CID 168518194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).