butyl 4-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]benzoate

C22H21N3O7 — CID 19170047

IUPACbutyl 4-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1
InChIInChI=1S/C22H21N3O7/c1-2-3-13-32-22(29)14-7-9-15(10-8-14)23-18(26)11-12-24-20(27)16-5-4-6-17(25(30)31)19(16)21(24)28/h4-10H,2-3,11-13H2,1H3,(H,23,26)
InChIKeyBMEAOWZGFZDAFA-UHFFFAOYSA-N
MW439.42 g/mol
LogP3.18
Rot. Bonds9

About butyl 4-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]benzoate

butyl 4-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]benzoate (PubChem CID 19170047) has the molecular formula C22H21N3O7 and a molecular weight of 439.42 g/mol. Its IUPAC name is butyl 4-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]benzoate.

Molecular Properties

Compound Namebutyl 4-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
PubChem CID19170047
Molecular FormulaC22H21N3O7
Molecular Weight439.42 g/mol
Exact Mass439.14
IUPAC Namebutyl 4-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1
InChIInChI=1S/C22H21N3O7/c1-2-3-13-32-22(29)14-7-9-15(10-8-14)23-18(26)11-12-24-20(27)16-5-4-6-17(25(30)31)19(16)21(24)28/h4-10H,2-3,11-13H2,1H3,(H,23,26)
InChIKeyBMEAOWZGFZDAFA-UHFFFAOYSA-N
XLogP3.18
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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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Related Compounds

propyl 4-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzoate
CID 7233418
butyl 3-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]benzoate
CID 19170173
N-(4-ethylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 2789045
N-(4-ethoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 1115318
pentyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
CID 19169158
3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylpropanamide
CID 718182
N-(4-butylphenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 19170154
N-(4-acetylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2705004
N-(2,6-diethylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 1189023
N-(2-ethylhexyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 19170067
N-(3-cyanophenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 7930040
ethyl 2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]pyridine-4-carboxylate
CID 108731973

Frequently Asked Questions

What is the IUPAC name of butyl 4-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]benzoate?
The IUPAC name of butyl 4-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]benzoate (CID 19170047) is butyl 4-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]benzoate.
What is the SMILES notation for butyl 4-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]benzoate?
The canonical SMILES for butyl 4-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]benzoate is CCCCOC(=O)c1ccc(NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1.
What is the InChIKey of butyl 4-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]benzoate?
The InChIKey is BMEAOWZGFZDAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O7/c1-2-3-13-32-22(29)14-7-9-15(10-8-14)23-18(26)11-12-24-20(27)16-5-4-6-17(25(30)31)19(16)21(24)28/h4-10H,2-3,11-13H2,1H3,(H,23,26).
What are the key properties of butyl 4-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]benzoate?
butyl 4-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]benzoate has a molecular weight of 439.42 g/mol, XLogP of 3.18, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]benzoate is sourced from PubChem (CID 19170047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).