diethyl 2-[[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-nitrophenyl]methyl]propanedioate

C23H22N2O8 — CID 54529045

IUPACdiethyl 2-[[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-nitrophenyl]methyl]propanedioate
SMILESCCOC(=O)C(Cc1cc(CN2C(=O)c3ccccc3C2=O)ccc1[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C23H22N2O8/c1-3-32-22(28)18(23(29)33-4-2)12-15-11-14(9-10-19(15)25(30)31)13-24-20(26)16-7-5-6-8-17(16)21(24)27/h5-11,18H,3-4,12-13H2,1-2H3
InChIKeyYVEHGVPPFAMFCQ-UHFFFAOYSA-N
MW454.44 g/mol
LogP2.68
Rot. Bonds9

About diethyl 2-[[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-nitrophenyl]methyl]propanedioate

diethyl 2-[[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-nitrophenyl]methyl]propanedioate (PubChem CID 54529045) has the molecular formula C23H22N2O8 and a molecular weight of 454.44 g/mol. Its IUPAC name is diethyl 2-[[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-nitrophenyl]methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-nitrophenyl]methyl]propanedioate
PubChem CID54529045
Molecular FormulaC23H22N2O8
Molecular Weight454.44 g/mol
Exact Mass454.14
IUPAC Namediethyl 2-[[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-nitrophenyl]methyl]propanedioate
SMILESCCOC(=O)C(Cc1cc(CN2C(=O)c3ccccc3C2=O)ccc1[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C23H22N2O8/c1-3-32-22(28)18(23(29)33-4-2)12-15-11-14(9-10-19(15)25(30)31)13-24-20(26)16-7-5-6-8-17(16)21(24)27/h5-11,18H,3-4,12-13H2,1-2H3
InChIKeyYVEHGVPPFAMFCQ-UHFFFAOYSA-N
XLogP2.68
TPSA133.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-nitrophenyl]methyl]propanedioate?
The IUPAC name of diethyl 2-[[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-nitrophenyl]methyl]propanedioate (CID 54529045) is diethyl 2-[[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-nitrophenyl]methyl]propanedioate.
What is the SMILES notation for diethyl 2-[[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-nitrophenyl]methyl]propanedioate?
The canonical SMILES for diethyl 2-[[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-nitrophenyl]methyl]propanedioate is CCOC(=O)C(Cc1cc(CN2C(=O)c3ccccc3C2=O)ccc1[N+](=O)[O-])C(=O)OCC.
What is the InChIKey of diethyl 2-[[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-nitrophenyl]methyl]propanedioate?
The InChIKey is YVEHGVPPFAMFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O8/c1-3-32-22(28)18(23(29)33-4-2)12-15-11-14(9-10-19(15)25(30)31)13-24-20(26)16-7-5-6-8-17(16)21(24)27/h5-11,18H,3-4,12-13H2,1-2H3.
What are the key properties of diethyl 2-[[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-nitrophenyl]methyl]propanedioate?
diethyl 2-[[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-nitrophenyl]methyl]propanedioate has a molecular weight of 454.44 g/mol, XLogP of 2.68, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-nitrophenyl]methyl]propanedioate is sourced from PubChem (CID 54529045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).