(4-tert-butylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate

C21H20N2O6 — CID 19173417

IUPAC(4-tert-butylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
SMILESCC(C)(C)c1ccc(OC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1
InChIInChI=1S/C21H20N2O6/c1-21(2,3)13-7-9-14(10-8-13)29-17(24)11-12-22-19(25)15-5-4-6-16(23(27)28)18(15)20(22)26/h4-10H,11-12H2,1-3H3
InChIKeyUACQQOQCRWNRMW-UHFFFAOYSA-N
MW396.40 g/mol
LogP3.48
Rot. Bonds5

About (4-tert-butylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate

(4-tert-butylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 19173417) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is (4-tert-butylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name(4-tert-butylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
PubChem CID19173417
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Name(4-tert-butylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
SMILESCC(C)(C)c1ccc(OC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1
InChIInChI=1S/C21H20N2O6/c1-21(2,3)13-7-9-14(10-8-13)29-17(24)11-12-22-19(25)15-5-4-6-16(23(27)28)18(15)20(22)26/h4-10H,11-12H2,1-3H3
InChIKeyUACQQOQCRWNRMW-UHFFFAOYSA-N
XLogP3.48
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of (4-tert-butylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate (CID 19173417) is (4-tert-butylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for (4-tert-butylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for (4-tert-butylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate is CC(C)(C)c1ccc(OC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1.
What is the InChIKey of (4-tert-butylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is UACQQOQCRWNRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-21(2,3)13-7-9-14(10-8-13)29-17(24)11-12-22-19(25)15-5-4-6-16(23(27)28)18(15)20(22)26/h4-10H,11-12H2,1-3H3.
What are the key properties of (4-tert-butylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate?
(4-tert-butylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 396.40 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 19173417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).