2-methoxycarbonyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)benzoic acid

C18H13NO6 — CID 164706225

IUPAC2-methoxycarbonyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)benzoic acid
SMILESCOC(=O)c1ccc(-c2ccc3c(c2)C(=O)N(C)C3=O)cc1C(=O)O
InChIInChI=1S/C18H13NO6/c1-19-15(20)11-5-3-9(7-13(11)16(19)21)10-4-6-12(18(24)25-2)14(8-10)17(22)23/h3-8H,1-2H3,(H,22,23)
InChIKeyLTRYCMMALIZRGY-UHFFFAOYSA-N
MW339.30 g/mol
LogP2.06
Rot. Bonds3

About 2-methoxycarbonyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)benzoic acid

2-methoxycarbonyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)benzoic acid (PubChem CID 164706225) has the molecular formula C18H13NO6 and a molecular weight of 339.30 g/mol. Its IUPAC name is 2-methoxycarbonyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)benzoic acid.

Molecular Properties

Compound Name2-methoxycarbonyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)benzoic acid
PubChem CID164706225
Molecular FormulaC18H13NO6
Molecular Weight339.30 g/mol
Exact Mass339.07
IUPAC Name2-methoxycarbonyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)benzoic acid
SMILESCOC(=O)c1ccc(-c2ccc3c(c2)C(=O)N(C)C3=O)cc1C(=O)O
InChIInChI=1S/C18H13NO6/c1-19-15(20)11-5-3-9(7-13(11)16(19)21)10-4-6-12(18(24)25-2)14(8-10)17(22)23/h3-8H,1-2H3,(H,22,23)
InChIKeyLTRYCMMALIZRGY-UHFFFAOYSA-N
XLogP2.06
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methoxycarbonyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)benzoic 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

4-(4-carboxy-3-methoxycarbonylphenyl)-2-methoxycarbonylbenzoic acid;dihydrochloride
CID 175770469
2-methyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)isoindole-1,3-dione
CID 973288
4-[3-carboxy-4-[2-carboxy-4-(3,4-dicarboxyphenyl)benzoyl]oxycarbonylphenyl]phthalic acid
CID 19934257
4-[2-[4-[5-(4-carboxy-3-ethoxycarbonylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-2-ethoxycarbonylbenzoic acid
CID 163576931
4-(4-chloro-3-methoxycarbonylphenyl)-2-hydroxybenzoic acid
CID 53228500
dimethyl 4-(4-methoxyphenyl)benzene-1,2-dicarboxylate
CID 135017986
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
2-[(2-methyl-1,3-dioxoisoindol-5-yl)carbamoyl]benzoic acid
CID 4174312
4-(4-chloro-3-methoxycarbonylphenyl)-2-methoxybenzoic acid
CID 53228513
2-amino-5-phenylbenzoic acid;methyl 2-amino-5-phenylbenzoate
CID 159000318
2,6-dimethylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;2-methyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)isoindole-1,3-dione
CID 161253964
4-chloro-2-methoxycarbonylbenzoic acid
CID 58541939

Frequently Asked Questions

What is the IUPAC name of 2-methoxycarbonyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)benzoic acid?
The IUPAC name of 2-methoxycarbonyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)benzoic acid (CID 164706225) is 2-methoxycarbonyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)benzoic acid.
What is the SMILES notation for 2-methoxycarbonyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)benzoic acid?
The canonical SMILES for 2-methoxycarbonyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)benzoic acid is COC(=O)c1ccc(-c2ccc3c(c2)C(=O)N(C)C3=O)cc1C(=O)O.
What is the InChIKey of 2-methoxycarbonyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)benzoic acid?
The InChIKey is LTRYCMMALIZRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO6/c1-19-15(20)11-5-3-9(7-13(11)16(19)21)10-4-6-12(18(24)25-2)14(8-10)17(22)23/h3-8H,1-2H3,(H,22,23).
What are the key properties of 2-methoxycarbonyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)benzoic acid?
2-methoxycarbonyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)benzoic acid has a molecular weight of 339.30 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycarbonyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)benzoic acid is sourced from PubChem (CID 164706225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).