4,5-dimethoxy-2-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid

C23H24N2O7 — CID 1342053

IUPAC4,5-dimethoxy-2-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
SMILESCOc1cc(NC(=O)c2ccc3c(c2)C(=O)N(CCC(C)C)C3=O)c(C(=O)O)cc1OC
InChIInChI=1S/C23H24N2O7/c1-12(2)7-8-25-21(27)14-6-5-13(9-15(14)22(25)28)20(26)24-17-11-19(32-4)18(31-3)10-16(17)23(29)30/h5-6,9-12H,7-8H2,1-4H3,(H,24,26)(H,29,30)
InChIKeyIKNGQRLZJPHVHO-UHFFFAOYSA-N
MW440.45 g/mol
LogP3.30
Rot. Bonds8

About 4,5-dimethoxy-2-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid

4,5-dimethoxy-2-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid (PubChem CID 1342053) has the molecular formula C23H24N2O7 and a molecular weight of 440.45 g/mol. Its IUPAC name is 4,5-dimethoxy-2-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4,5-dimethoxy-2-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
PubChem CID1342053
Molecular FormulaC23H24N2O7
Molecular Weight440.45 g/mol
Exact Mass440.16
IUPAC Name4,5-dimethoxy-2-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
SMILESCOc1cc(NC(=O)c2ccc3c(c2)C(=O)N(CCC(C)C)C3=O)c(C(=O)O)cc1OC
InChIInChI=1S/C23H24N2O7/c1-12(2)7-8-25-21(27)14-6-5-13(9-15(14)22(25)28)20(26)24-17-11-19(32-4)18(31-3)10-16(17)23(29)30/h5-6,9-12H,7-8H2,1-4H3,(H,24,26)(H,29,30)
InChIKeyIKNGQRLZJPHVHO-UHFFFAOYSA-N
XLogP3.30
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_acid_B(3)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4,5-dimethoxy-2-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]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

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
The IUPAC name of 4,5-dimethoxy-2-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid (CID 1342053) is 4,5-dimethoxy-2-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4,5-dimethoxy-2-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
The canonical SMILES for 4,5-dimethoxy-2-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid is COc1cc(NC(=O)c2ccc3c(c2)C(=O)N(CCC(C)C)C3=O)c(C(=O)O)cc1OC.
What is the InChIKey of 4,5-dimethoxy-2-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
The InChIKey is IKNGQRLZJPHVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O7/c1-12(2)7-8-25-21(27)14-6-5-13(9-15(14)22(25)28)20(26)24-17-11-19(32-4)18(31-3)10-16(17)23(29)30/h5-6,9-12H,7-8H2,1-4H3,(H,24,26)(H,29,30).
What are the key properties of 4,5-dimethoxy-2-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
4,5-dimethoxy-2-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid has a molecular weight of 440.45 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid is sourced from PubChem (CID 1342053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).