5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoic acid

C17H13NO5 — CID 2451164

IUPAC5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)O
InChIInChI=1S/C17H13NO5/c1-23-14-7-6-10(8-13(14)17(21)22)9-18-15(19)11-4-2-3-5-12(11)16(18)20/h2-8H,9H2,1H3,(H,21,22)
InChIKeyWNUCWHKTZGWVGV-UHFFFAOYSA-N
MW311.29 g/mol
LogP2.19
Rot. Bonds4

About 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoic acid

5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoic acid (PubChem CID 2451164) has the molecular formula C17H13NO5 and a molecular weight of 311.29 g/mol. Its IUPAC name is 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoic acid
PubChem CID2451164
Molecular FormulaC17H13NO5
Molecular Weight311.29 g/mol
Exact Mass311.08
IUPAC Name5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)O
InChIInChI=1S/C17H13NO5/c1-23-14-7-6-10(8-13(14)17(21)22)9-18-15(19)11-4-2-3-5-12(11)16(18)20/h2-8H,9H2,1H3,(H,21,22)
InChIKeyWNUCWHKTZGWVGV-UHFFFAOYSA-N
XLogP2.19
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-methoxybenzyl)phthalimide
CID 519849
1,3-Dihydroisoindol-2-yl-(2-hydroxy-4-methoxy-5-propan-2-yl-phenyl)methanone
CID 11955555
Hericerin
CID 102195678
3-((1,3-Dioxoisoindolin-2-yl)methyl)-4-methoxybenzaldehyde
CID 818605
3-(4-methoxyphenyl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid
CID 2766023
2-(4-Methoxybenzyl)-1,3-dioxoisoindoline-5-carboxylic acid
CID 748433
Hericenone B
CID 14482559
2-acetyl-4-methylphenyl (1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetate
CID 733522
2-[2-(2,4-Dimethoxyphenyl)-2-oxoethyl]isoindole-1,3-dione
CID 7960043
2-(((Benzyloxycarbonyl)(ethyl)amino)methyl)-5''-(carboxymethyl)-2''-methoxybiphenyl-4-carboxylic acid
CID 44159058
5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-2-hydroxybenzoic acid
CID 53390433
5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-2-methoxybenzoic acid
CID 53390521

Frequently Asked Questions

What is the IUPAC name of 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoic acid (CID 2451164) is 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoic acid is COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)O.
What is the InChIKey of 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoic acid?
The InChIKey is WNUCWHKTZGWVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO5/c1-23-14-7-6-10(8-13(14)17(21)22)9-18-15(19)11-4-2-3-5-12(11)16(18)20/h2-8H,9H2,1H3,(H,21,22).
What are the key properties of 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoic acid?
5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoic acid has a molecular weight of 311.29 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoic acid is sourced from PubChem (CID 2451164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).