[2-(4-nitrophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)hexanoate

C22H20N2O7 — CID 3143229

IUPAC[2-(4-nitrophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)hexanoate
SMILESCCCCC(C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H20N2O7/c1-2-3-8-18(23-20(26)16-6-4-5-7-17(16)21(23)27)22(28)31-13-19(25)14-9-11-15(12-10-14)24(29)30/h4-7,9-12,18H,2-3,8,13H2,1H3
InChIKeyYDIYFVFUKMAAAZ-UHFFFAOYSA-N
MW424.41 g/mol
LogP3.18
Rot. Bonds9

About [2-(4-nitrophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)hexanoate

[2-(4-nitrophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)hexanoate (PubChem CID 3143229) has the molecular formula C22H20N2O7 and a molecular weight of 424.41 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)hexanoate.

Molecular Properties

Compound Name[2-(4-nitrophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)hexanoate
PubChem CID3143229
Molecular FormulaC22H20N2O7
Molecular Weight424.41 g/mol
Exact Mass424.13
IUPAC Name[2-(4-nitrophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)hexanoate
SMILESCCCCC(C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H20N2O7/c1-2-3-8-18(23-20(26)16-6-4-5-7-17(16)21(23)27)22(28)31-13-19(25)14-9-11-15(12-10-14)24(29)30/h4-7,9-12,18H,2-3,8,13H2,1H3
InChIKeyYDIYFVFUKMAAAZ-UHFFFAOYSA-N
XLogP3.18
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 [2-(4-nitrophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)hexanoate?
The IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)hexanoate (CID 3143229) is [2-(4-nitrophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)hexanoate.
What is the SMILES notation for [2-(4-nitrophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)hexanoate?
The canonical SMILES for [2-(4-nitrophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)hexanoate is CCCCC(C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-(4-nitrophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)hexanoate?
The InChIKey is YDIYFVFUKMAAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O7/c1-2-3-8-18(23-20(26)16-6-4-5-7-17(16)21(23)27)22(28)31-13-19(25)14-9-11-15(12-10-14)24(29)30/h4-7,9-12,18H,2-3,8,13H2,1H3.
What are the key properties of [2-(4-nitrophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)hexanoate?
[2-(4-nitrophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)hexanoate has a molecular weight of 424.41 g/mol, XLogP of 3.18, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitrophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)hexanoate is sourced from PubChem (CID 3143229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).