propan-2-yl 3-(2-chlorophenyl)-3-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]propanoate

C23H22ClN3O7 — CID 43041002

IUPACpropan-2-yl 3-(2-chlorophenyl)-3-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]propanoate
SMILESCC(C)OC(=O)CC(NC(=O)C(C)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O)c1ccccc1Cl
InChIInChI=1S/C23H22ClN3O7/c1-12(2)34-19(28)11-17(14-7-4-5-9-16(14)24)25-21(29)13(3)26-22(30)15-8-6-10-18(27(32)33)20(15)23(26)31/h4-10,12-13,17H,11H2,1-3H3,(H,25,29)
InChIKeyGINSPHGHJGOQTN-UHFFFAOYSA-N
MW487.90 g/mol
LogP3.43
Rot. Bonds8

About propan-2-yl 3-(2-chlorophenyl)-3-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]propanoate

propan-2-yl 3-(2-chlorophenyl)-3-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]propanoate (PubChem CID 43041002) has the molecular formula C23H22ClN3O7 and a molecular weight of 487.90 g/mol. Its IUPAC name is propan-2-yl 3-(2-chlorophenyl)-3-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-(2-chlorophenyl)-3-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]propanoate
PubChem CID43041002
Molecular FormulaC23H22ClN3O7
Molecular Weight487.90 g/mol
Exact Mass487.11
IUPAC Namepropan-2-yl 3-(2-chlorophenyl)-3-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]propanoate
SMILESCC(C)OC(=O)CC(NC(=O)C(C)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O)c1ccccc1Cl
InChIInChI=1S/C23H22ClN3O7/c1-12(2)34-19(28)11-17(14-7-4-5-9-16(14)24)25-21(29)13(3)26-22(30)15-8-6-10-18(27(32)33)20(15)23(26)31/h4-10,12-13,17H,11H2,1-3H3,(H,25,29)
InChIKeyGINSPHGHJGOQTN-UHFFFAOYSA-N
XLogP3.43
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.90
LogP ≤ 53.43
H-Bond Donors ≤ 51
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'}

Analyze propan-2-yl 3-(2-chlorophenyl)-3-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(2-chlorophenyl)-3-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]propanoate?
The IUPAC name of propan-2-yl 3-(2-chlorophenyl)-3-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]propanoate (CID 43041002) is propan-2-yl 3-(2-chlorophenyl)-3-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]propanoate.
What is the SMILES notation for propan-2-yl 3-(2-chlorophenyl)-3-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]propanoate?
The canonical SMILES for propan-2-yl 3-(2-chlorophenyl)-3-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]propanoate is CC(C)OC(=O)CC(NC(=O)C(C)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O)c1ccccc1Cl.
What is the InChIKey of propan-2-yl 3-(2-chlorophenyl)-3-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]propanoate?
The InChIKey is GINSPHGHJGOQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O7/c1-12(2)34-19(28)11-17(14-7-4-5-9-16(14)24)25-21(29)13(3)26-22(30)15-8-6-10-18(27(32)33)20(15)23(26)31/h4-10,12-13,17H,11H2,1-3H3,(H,25,29).
What are the key properties of propan-2-yl 3-(2-chlorophenyl)-3-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]propanoate?
propan-2-yl 3-(2-chlorophenyl)-3-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]propanoate has a molecular weight of 487.90 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(2-chlorophenyl)-3-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]propanoate is sourced from PubChem (CID 43041002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).