dimethyl 5-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]benzene-1,3-dicarboxylate

C22H20N2O7 — CID 2682990

IUPACdimethyl 5-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)CCCN2C(=O)c3ccccc3C2=O)cc(C(=O)OC)c1
InChIInChI=1S/C22H20N2O7/c1-30-21(28)13-10-14(22(29)31-2)12-15(11-13)23-18(25)8-5-9-24-19(26)16-6-3-4-7-17(16)20(24)27/h3-4,6-7,10-12H,5,8-9H2,1-2H3,(H,23,25)
InChIKeyDJOSZEUOWRAPHW-UHFFFAOYSA-N
MW424.41 g/mol
LogP2.27
Rot. Bonds7

About dimethyl 5-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]benzene-1,3-dicarboxylate

dimethyl 5-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]benzene-1,3-dicarboxylate (PubChem CID 2682990) has the molecular formula C22H20N2O7 and a molecular weight of 424.41 g/mol. Its IUPAC name is dimethyl 5-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]benzene-1,3-dicarboxylate
PubChem CID2682990
Molecular FormulaC22H20N2O7
Molecular Weight424.41 g/mol
Exact Mass424.13
IUPAC Namedimethyl 5-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)CCCN2C(=O)c3ccccc3C2=O)cc(C(=O)OC)c1
InChIInChI=1S/C22H20N2O7/c1-30-21(28)13-10-14(22(29)31-2)12-15(11-13)23-18(25)8-5-9-24-19(26)16-6-3-4-7-17(16)20(24)27/h3-4,6-7,10-12H,5,8-9H2,1-2H3,(H,23,25)
InChIKeyDJOSZEUOWRAPHW-UHFFFAOYSA-N
XLogP2.27
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 52.27
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

N-(3,5-difluorophenyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 34169021
3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]benzoic acid
CID 1238428
N-(4-acetylphenyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 2303121
dimethyl 5-[[5-[3,5-bis(methoxycarbonyl)anilino]-5-oxopentanoyl]amino]benzene-1,3-dicarboxylate
CID 4100677
N-(4-anilinophenyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 2953922
methyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]thiophene-2-carboxylate
CID 17426187
4-(1,3-dioxoisoindol-2-yl)-N-[4-(2-methoxyphenoxy)phenyl]butanamide
CID 34168388
methyl 3-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]benzoate
CID 55304763
N-(4-butylphenyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 2204148
4-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyethyl)butanamide
CID 19174379
3-(1,3-dioxoisoindol-2-yl)-N-phenylpropanamide;ethane
CID 90892974
dimethyl 5-(undecanoylamino)benzene-1,3-dicarboxylate
CID 3567810

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]benzene-1,3-dicarboxylate (CID 2682990) is dimethyl 5-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)CCCN2C(=O)c3ccccc3C2=O)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]benzene-1,3-dicarboxylate?
The InChIKey is DJOSZEUOWRAPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O7/c1-30-21(28)13-10-14(22(29)31-2)12-15(11-13)23-18(25)8-5-9-24-19(26)16-6-3-4-7-17(16)20(24)27/h3-4,6-7,10-12H,5,8-9H2,1-2H3,(H,23,25).
What are the key properties of dimethyl 5-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]benzene-1,3-dicarboxylate?
dimethyl 5-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]benzene-1,3-dicarboxylate has a molecular weight of 424.41 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 2682990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).