5-N-[2-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]ethyl]-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide

C32H31N3O7 — CID 155100491

IUPAC5-N-[2-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]ethyl]-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NCCC2OCC(N3C(=O)c4ccccc4C3=O)CO2)cc2c1OCC2(C)c1ccccc1
InChIInChI=1S/C32H31N3O7/c1-32(20-8-4-3-5-9-20)18-42-27-24(29(37)33-2)14-19(15-25(27)32)28(36)34-13-12-26-40-16-21(17-41-26)35-30(38)22-10-6-7-11-23(22)31(35)39/h3-11,14-15,21,26H,12-13,16-18H2,1-2H3,(H,33,37)(H,34,36)
InChIKeyKNSXFYNYNFTUTL-UHFFFAOYSA-N
MW569.61 g/mol
LogP2.90
Rot. Bonds7

About 5-N-[2-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]ethyl]-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide

5-N-[2-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]ethyl]-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide (PubChem CID 155100491) has the molecular formula C32H31N3O7 and a molecular weight of 569.61 g/mol. Its IUPAC name is 5-N-[2-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]ethyl]-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide.

Molecular Properties

Compound Name5-N-[2-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]ethyl]-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide
PubChem CID155100491
Molecular FormulaC32H31N3O7
Molecular Weight569.61 g/mol
Exact Mass569.22
IUPAC Name5-N-[2-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]ethyl]-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NCCC2OCC(N3C(=O)c4ccccc4C3=O)CO2)cc2c1OCC2(C)c1ccccc1
InChIInChI=1S/C32H31N3O7/c1-32(20-8-4-3-5-9-20)18-42-27-24(29(37)33-2)14-19(15-25(27)32)28(36)34-13-12-26-40-16-21(17-41-26)35-30(38)22-10-6-7-11-23(22)31(35)39/h3-11,14-15,21,26H,12-13,16-18H2,1-2H3,(H,33,37)(H,34,36)
InChIKeyKNSXFYNYNFTUTL-UHFFFAOYSA-N
XLogP2.90
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.61
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-N-[2-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]ethyl]-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide?
The IUPAC name of 5-N-[2-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]ethyl]-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide (CID 155100491) is 5-N-[2-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]ethyl]-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide.
What is the SMILES notation for 5-N-[2-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]ethyl]-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide?
The canonical SMILES for 5-N-[2-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]ethyl]-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide is CNC(=O)c1cc(C(=O)NCCC2OCC(N3C(=O)c4ccccc4C3=O)CO2)cc2c1OCC2(C)c1ccccc1.
What is the InChIKey of 5-N-[2-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]ethyl]-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide?
The InChIKey is KNSXFYNYNFTUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O7/c1-32(20-8-4-3-5-9-20)18-42-27-24(29(37)33-2)14-19(15-25(27)32)28(36)34-13-12-26-40-16-21(17-41-26)35-30(38)22-10-6-7-11-23(22)31(35)39/h3-11,14-15,21,26H,12-13,16-18H2,1-2H3,(H,33,37)(H,34,36).
What are the key properties of 5-N-[2-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]ethyl]-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide?
5-N-[2-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]ethyl]-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide has a molecular weight of 569.61 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[2-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]ethyl]-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide is sourced from PubChem (CID 155100491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).