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

C22H22N2O6 — CID 19184345

IUPAC(2-tert-butyl-4-methylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
SMILESCc1ccc(OC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(C(C)(C)C)c1
InChIInChI=1S/C22H22N2O6/c1-13-8-9-17(15(12-13)22(2,3)4)30-18(25)10-11-23-20(26)14-6-5-7-16(24(28)29)19(14)21(23)27/h5-9,12H,10-11H2,1-4H3
InChIKeyGILHCEFXYOCUFF-UHFFFAOYSA-N
MW410.43 g/mol
LogP3.79
Rot. Bonds5

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

(2-tert-butyl-4-methylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 19184345) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is (2-tert-butyl-4-methylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name(2-tert-butyl-4-methylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
PubChem CID19184345
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Name(2-tert-butyl-4-methylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
SMILESCc1ccc(OC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(C(C)(C)C)c1
InChIInChI=1S/C22H22N2O6/c1-13-8-9-17(15(12-13)22(2,3)4)30-18(25)10-11-23-20(26)14-6-5-7-16(24(28)29)19(14)21(23)27/h5-9,12H,10-11H2,1-4H3
InChIKeyGILHCEFXYOCUFF-UHFFFAOYSA-N
XLogP3.79
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.79
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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Related Compounds

(4-tert-butylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 19173417
(4-chloro-3-methylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 1180207
(1,3-dioxoisoindol-2-yl)methyl 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 3882456
(2-tert-butyl-4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
CID 1180206
[2-oxo-2-(propan-2-ylamino)ethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 2522290
(4-chloro-3,5-dimethylphenyl) 6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 19184367
[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 19184602
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 19184371
2-(2,4-dichlorophenoxy)ethyl 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 5241114
ethyl (E)-2-cyano-3-[3-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]phenyl]prop-2-enoate
CID 19197353
ethyl 7-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]-2-oxochromene-3-carboxylate
CID 19184608

Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-4-methylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of (2-tert-butyl-4-methylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate (CID 19184345) is (2-tert-butyl-4-methylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for (2-tert-butyl-4-methylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for (2-tert-butyl-4-methylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate is Cc1ccc(OC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(C(C)(C)C)c1.
What is the InChIKey of (2-tert-butyl-4-methylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is GILHCEFXYOCUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-13-8-9-17(15(12-13)22(2,3)4)30-18(25)10-11-23-20(26)14-6-5-7-16(24(28)29)19(14)21(23)27/h5-9,12H,10-11H2,1-4H3.
What are the key properties of (2-tert-butyl-4-methylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate?
(2-tert-butyl-4-methylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 410.43 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-4-methylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 19184345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).