dimethyl 2-[[2-(3-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,4-dicarboxylate

C26H20N2O8 — CID 4644405

IUPACdimethyl 2-[[2-(3-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc3c(c2)C(=O)N(c2cccc(OC)c2)C3=O)c1
InChIInChI=1S/C26H20N2O8/c1-34-17-6-4-5-16(13-17)28-23(30)18-9-7-14(11-20(18)24(28)31)22(29)27-21-12-15(25(32)35-2)8-10-19(21)26(33)36-3/h4-13H,1-3H3,(H,27,29)
InChIKeyRNCNKVAGLKBHJU-UHFFFAOYSA-N
MW488.45 g/mol
LogP3.32
Rot. Bonds6

About dimethyl 2-[[2-(3-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[2-(3-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,4-dicarboxylate (PubChem CID 4644405) has the molecular formula C26H20N2O8 and a molecular weight of 488.45 g/mol. Its IUPAC name is dimethyl 2-[[2-(3-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-(3-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,4-dicarboxylate
PubChem CID4644405
Molecular FormulaC26H20N2O8
Molecular Weight488.45 g/mol
Exact Mass488.12
IUPAC Namedimethyl 2-[[2-(3-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc3c(c2)C(=O)N(c2cccc(OC)c2)C3=O)c1
InChIInChI=1S/C26H20N2O8/c1-34-17-6-4-5-16(13-17)28-23(30)18-9-7-14(11-20(18)24(28)31)22(29)27-21-12-15(25(32)35-2)8-10-19(21)26(33)36-3/h4-13H,1-3H3,(H,27,29)
InChIKeyRNCNKVAGLKBHJU-UHFFFAOYSA-N
XLogP3.32
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.45
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxyphenyl)-2-(3-methoxyphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 1238748
dimethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]benzene-1,4-dicarboxylate
CID 55341762
methyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 823415
2-(3-methoxyphenyl)-N-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide
CID 17362327
[3-[5-[(2-hydroxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]phenyl] acetate
CID 1342600
methyl 3-[5-[(4-aminobenzoyl)amino]-1,3-dioxoisoindol-2-yl]benzoate
CID 23850036
dimethyl 2-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzene-1,4-dicarboxylate
CID 17361700
N-(2-methoxyphenyl)-2-[4-[(2-methoxyphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 1117009
3-[[2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 5009646
4-chloro-2-[[2-[3-(hydroxymethyl)phenyl]-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 46866790
dimethyl 2-[(3,4-dimethylbenzoyl)amino]benzene-1,4-dicarboxylate
CID 4228000
methyl 3-[[2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoate
CID 4114720

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-(3-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-(3-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,4-dicarboxylate (CID 4644405) is dimethyl 2-[[2-(3-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-(3-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-(3-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc3c(c2)C(=O)N(c2cccc(OC)c2)C3=O)c1.
What is the InChIKey of dimethyl 2-[[2-(3-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is RNCNKVAGLKBHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O8/c1-34-17-6-4-5-16(13-17)28-23(30)18-9-7-14(11-20(18)24(28)31)22(29)27-21-12-15(25(32)35-2)8-10-19(21)26(33)36-3/h4-13H,1-3H3,(H,27,29).
What are the key properties of dimethyl 2-[[2-(3-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-(3-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 488.45 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-(3-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 4644405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).