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

C21H18N2O7 — CID 55345893

IUPACdimethyl 5-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)cc(C(=O)OC)c1
InChIInChI=1S/C21H18N2O7/c1-29-20(27)13-8-14(21(28)30-2)10-15(9-13)22-19(26)12-4-3-5-16(11-12)23-17(24)6-7-18(23)25/h3-5,8-11H,6-7H2,1-2H3,(H,22,26)
InChIKeyMDWNZFUUBLXYMZ-UHFFFAOYSA-N
MW410.38 g/mol
LogP2.17
Rot. Bonds5

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

dimethyl 5-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]benzene-1,3-dicarboxylate (PubChem CID 55345893) has the molecular formula C21H18N2O7 and a molecular weight of 410.38 g/mol. Its IUPAC name is dimethyl 5-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]benzene-1,3-dicarboxylate
PubChem CID55345893
Molecular FormulaC21H18N2O7
Molecular Weight410.38 g/mol
Exact Mass410.11
IUPAC Namedimethyl 5-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)cc(C(=O)OC)c1
InChIInChI=1S/C21H18N2O7/c1-29-20(27)13-8-14(21(28)30-2)10-15(9-13)22-19(26)12-4-3-5-16(11-12)23-17(24)6-7-18(23)25/h3-5,8-11H,6-7H2,1-2H3,(H,22,26)
InChIKeyMDWNZFUUBLXYMZ-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 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]benzene-1,4-dicarboxylate
CID 55341762
N-[4-(difluoromethoxy)phenyl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 7941196
N-(3-cyanophenyl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 18084163
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 5-[(3-propan-2-yloxybenzoyl)amino]benzene-1,3-dicarboxylate
CID 1339052
3-(2,5-dioxopyrrolidin-1-yl)-N-(2-fluoro-4-methylphenyl)benzamide
CID 18166253
1-(3-acetylphenyl)pyrrolidine-2,5-dione;ethane
CID 145439444
dimethyl 5-[[3-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]benzene-1,3-dicarboxylate
CID 55667093
4-(2,5-dioxopyrrolidin-1-yl)-N-[3-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]phenyl]benzamide
CID 18552976
3-(2,5-dioxopyrrolidin-1-yl)-N-[(4-methoxyphenyl)methyl]benzamide
CID 7772353

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]benzene-1,3-dicarboxylate (CID 55345893) is dimethyl 5-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is MDWNZFUUBLXYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O7/c1-29-20(27)13-8-14(21(28)30-2)10-15(9-13)22-19(26)12-4-3-5-16(11-12)23-17(24)6-7-18(23)25/h3-5,8-11H,6-7H2,1-2H3,(H,22,26).
What are the key properties of dimethyl 5-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]benzene-1,3-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 5-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 55345893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).