3-[[[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]benzoic acid

C25H20N2O5 — CID 108767656

IUPAC3-[[[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]benzoic acid
SMILESCc1ccc(C)c(N2C(=O)c3ccc(C(=O)NCc4cccc(C(=O)O)c4)cc3C2=O)c1
InChIInChI=1S/C25H20N2O5/c1-14-6-7-15(2)21(10-14)27-23(29)19-9-8-17(12-20(19)24(27)30)22(28)26-13-16-4-3-5-18(11-16)25(31)32/h3-12H,13H2,1-2H3,(H,26,28)(H,31,32)
InChIKeySXDXOBZBLSAVFW-UHFFFAOYSA-N
MW428.44 g/mol
LogP3.73
Rot. Bonds5

About 3-[[[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]benzoic acid

3-[[[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]benzoic acid (PubChem CID 108767656) has the molecular formula C25H20N2O5 and a molecular weight of 428.44 g/mol. Its IUPAC name is 3-[[[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]benzoic acid
PubChem CID108767656
Molecular FormulaC25H20N2O5
Molecular Weight428.44 g/mol
Exact Mass428.14
IUPAC Name3-[[[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]benzoic acid
SMILESCc1ccc(C)c(N2C(=O)c3ccc(C(=O)NCc4cccc(C(=O)O)c4)cc3C2=O)c1
InChIInChI=1S/C25H20N2O5/c1-14-6-7-15(2)21(10-14)27-23(29)19-9-8-17(12-20(19)24(27)30)22(28)26-13-16-4-3-5-18(11-16)25(31)32/h3-12H,13H2,1-2H3,(H,26,28)(H,31,32)
InChIKeySXDXOBZBLSAVFW-UHFFFAOYSA-N
XLogP3.73
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

N-[(3-chlorophenyl)methyl]-2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 9401718
2-(2,5-dimethylphenyl)-N-[(3-ethoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxamide
CID 55784326
N-(2-amino-2-methylpropyl)-2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxamide;hydrochloride
CID 119630318
2-(2,5-dimethylphenyl)-N-[2-(methylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide;hydrochloride
CID 119504031
N-benzyl-2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 19132955
2-(2,5-dimethylphenyl)-N-[3-(methylamino)propyl]-1,3-dioxoisoindole-5-carboxamide
CID 119433889
N-benzyl-1,3-dioxo-2-(2,4,6-trimethylphenyl)isoindole-5-carboxamide
CID 9320693
methyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 823424
2-(2-methylphenyl)-N-[(2-methylphenyl)methyl]-1,3-dioxoisoindole-5-carboxamide
CID 9488931
N-[(4-methoxyphenyl)methyl]-2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 7959601
2-(3-methylphenyl)-1,3-dioxo-N-(2-phenylethyl)isoindole-5-carboxamide
CID 17361193
5-[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione
CID 140839777

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]benzoic acid (CID 108767656) is 3-[[[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]benzoic acid is Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)NCc4cccc(C(=O)O)c4)cc3C2=O)c1.
What is the InChIKey of 3-[[[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]benzoic acid?
The InChIKey is SXDXOBZBLSAVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O5/c1-14-6-7-15(2)21(10-14)27-23(29)19-9-8-17(12-20(19)24(27)30)22(28)26-13-16-4-3-5-18(11-16)25(31)32/h3-12H,13H2,1-2H3,(H,26,28)(H,31,32).
What are the key properties of 3-[[[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]benzoic acid?
3-[[[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]benzoic acid has a molecular weight of 428.44 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 108767656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).