dimethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]benzene-1,4-dicarboxylate

C21H18N2O7 — CID 55341762

IUPACdimethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)c1
InChIInChI=1S/C21H18N2O7/c1-29-20(27)13-6-7-15(21(28)30-2)16(11-13)22-19(26)12-4-3-5-14(10-12)23-17(24)8-9-18(23)25/h3-7,10-11H,8-9H2,1-2H3,(H,22,26)
InChIKeyZONPVRIXPLYINM-UHFFFAOYSA-N
MW410.38 g/mol
LogP2.17
Rot. Bonds5

About dimethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]benzene-1,4-dicarboxylate (PubChem CID 55341762) has the molecular formula C21H18N2O7 and a molecular weight of 410.38 g/mol. Its IUPAC name is dimethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]benzene-1,4-dicarboxylate
PubChem CID55341762
Molecular FormulaC21H18N2O7
Molecular Weight410.38 g/mol
Exact Mass410.11
IUPAC Namedimethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)c1
InChIInChI=1S/C21H18N2O7/c1-29-20(27)13-6-7-15(21(28)30-2)16(11-13)22-19(26)12-4-3-5-14(10-12)23-17(24)8-9-18(23)25/h3-7,10-11H,8-9H2,1-2H3,(H,22,26)
InChIKeyZONPVRIXPLYINM-UHFFFAOYSA-N
XLogP2.17
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 5-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]benzene-1,3-dicarboxylate
CID 55345893
dimethyl 2-[[2-(3-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,4-dicarboxylate
CID 4644405
N-(2,5-dimethoxyphenyl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 4863774
N-(2-chloro-4,5-dimethoxyphenyl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 18139940
N-(2,3-dimethylphenyl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 7733040
dimethyl 2-[(3,4-dimethylbenzoyl)amino]benzene-1,4-dicarboxylate
CID 4228000
dimethyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
CID 7819714
3-(2,5-dioxopyrrolidin-1-yl)-N-(2-fluoro-4-methylphenyl)benzamide
CID 18166253
dimethyl 2-[[3-(propanoylamino)benzoyl]amino]benzene-1,4-dicarboxylate
CID 17309543
N-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 55677590
2-[[2,5-bis(methoxycarbonyl)phenyl]carbamoyl]benzoic acid
CID 7209741
dimethyl 2-(1H-pyrrole-3-carbonylamino)benzene-1,4-dicarboxylate
CID 110691213

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]benzene-1,4-dicarboxylate (CID 55341762) is dimethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)c1.
What is the InChIKey of dimethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is ZONPVRIXPLYINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O7/c1-29-20(27)13-6-7-15(21(28)30-2)16(11-13)22-19(26)12-4-3-5-14(10-12)23-17(24)8-9-18(23)25/h3-7,10-11H,8-9H2,1-2H3,(H,22,26).
What are the key properties of dimethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 410.38 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 55341762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).