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

C25H26N2O8 — CID 17342143

IUPAC4,5-dimethoxy-2-[[2-[2-(oxan-4-yl)ethyl]-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
SMILESCOc1cc(NC(=O)c2ccc3c(c2)C(=O)N(CCC2CCOCC2)C3=O)c(C(=O)O)cc1OC
InChIInChI=1S/C25H26N2O8/c1-33-20-12-18(25(31)32)19(13-21(20)34-2)26-22(28)15-3-4-16-17(11-15)24(30)27(23(16)29)8-5-14-6-9-35-10-7-14/h3-4,11-14H,5-10H2,1-2H3,(H,26,28)(H,31,32)
InChIKeyMQLWSALIJFHIFN-UHFFFAOYSA-N
MW482.49 g/mol
LogP3.07
Rot. Bonds8

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

4,5-dimethoxy-2-[[2-[2-(oxan-4-yl)ethyl]-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid (PubChem CID 17342143) has the molecular formula C25H26N2O8 and a molecular weight of 482.49 g/mol. Its IUPAC name is 4,5-dimethoxy-2-[[2-[2-(oxan-4-yl)ethyl]-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4,5-dimethoxy-2-[[2-[2-(oxan-4-yl)ethyl]-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
PubChem CID17342143
Molecular FormulaC25H26N2O8
Molecular Weight482.49 g/mol
Exact Mass482.17
IUPAC Name4,5-dimethoxy-2-[[2-[2-(oxan-4-yl)ethyl]-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
SMILESCOc1cc(NC(=O)c2ccc3c(c2)C(=O)N(CCC2CCOCC2)C3=O)c(C(=O)O)cc1OC
InChIInChI=1S/C25H26N2O8/c1-33-20-12-18(25(31)32)19(13-21(20)34-2)26-22(28)15-3-4-16-17(11-15)24(30)27(23(16)29)8-5-14-6-9-35-10-7-14/h3-4,11-14H,5-10H2,1-2H3,(H,26,28)(H,31,32)
InChIKeyMQLWSALIJFHIFN-UHFFFAOYSA-N
XLogP3.07
TPSA131.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[2-(oxan-4-yl)ethyl]-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid with MolForge

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Related Compounds

N-(2,4-dimethoxyphenyl)-1,3-dioxo-2-propylisoindole-5-carboxamide
CID 17171775
2-(2-cyclopentylethyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 60919511
3-[[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carbonyl]amino]-2-methylbenzoic acid
CID 17341663
3-[[2-(2-methoxyethyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 2216673
2-[[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carbonyl]amino]benzoic acid
CID 1369615
dimethyl 2-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzene-1,4-dicarboxylate
CID 17361700
2-[[2-(2-hydroxyethyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 5221354
2-[(3,4-dichlorobenzoyl)amino]-4,5-dimethoxybenzoic acid
CID 16776960
N-[4-(2-morpholin-4-ylethyl)phenyl]-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide
CID 55905919
2-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-iodophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 17171639
2-(3-morpholin-4-ylpropyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 2148149
N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide
CID 35385832

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-[[2-[2-(oxan-4-yl)ethyl]-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
The IUPAC name of 4,5-dimethoxy-2-[[2-[2-(oxan-4-yl)ethyl]-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid (CID 17342143) is 4,5-dimethoxy-2-[[2-[2-(oxan-4-yl)ethyl]-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4,5-dimethoxy-2-[[2-[2-(oxan-4-yl)ethyl]-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
The canonical SMILES for 4,5-dimethoxy-2-[[2-[2-(oxan-4-yl)ethyl]-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid is COc1cc(NC(=O)c2ccc3c(c2)C(=O)N(CCC2CCOCC2)C3=O)c(C(=O)O)cc1OC.
What is the InChIKey of 4,5-dimethoxy-2-[[2-[2-(oxan-4-yl)ethyl]-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
The InChIKey is MQLWSALIJFHIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O8/c1-33-20-12-18(25(31)32)19(13-21(20)34-2)26-22(28)15-3-4-16-17(11-15)24(30)27(23(16)29)8-5-14-6-9-35-10-7-14/h3-4,11-14H,5-10H2,1-2H3,(H,26,28)(H,31,32).
What are the key properties of 4,5-dimethoxy-2-[[2-[2-(oxan-4-yl)ethyl]-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
4,5-dimethoxy-2-[[2-[2-(oxan-4-yl)ethyl]-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid has a molecular weight of 482.49 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-[[2-[2-(oxan-4-yl)ethyl]-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid is sourced from PubChem (CID 17342143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).