[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate

C23H21N3O8 — CID 42983121

IUPAC[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate
SMILESO=C(COc1ccc2ccc(=O)oc2c1)OCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C23H21N3O8/c27-21(25-11-9-24(10-12-25)17-3-5-18(6-4-17)26(30)31)14-33-23(29)15-32-19-7-1-16-2-8-22(28)34-20(16)13-19/h1-8,13H,9-12,14-15H2
InChIKeyDFDVXBOELWTJRA-UHFFFAOYSA-N
MW467.43 g/mol
LogP1.97
Rot. Bonds7

About [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate

[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate (PubChem CID 42983121) has the molecular formula C23H21N3O8 and a molecular weight of 467.43 g/mol. Its IUPAC name is [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate.

Molecular Properties

Compound Name[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate
PubChem CID42983121
Molecular FormulaC23H21N3O8
Molecular Weight467.43 g/mol
Exact Mass467.13
IUPAC Name[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate
SMILESO=C(COc1ccc2ccc(=O)oc2c1)OCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C23H21N3O8/c27-21(25-11-9-24(10-12-25)17-3-5-18(6-4-17)26(30)31)14-33-23(29)15-32-19-7-1-16-2-8-22(28)34-20(16)13-19/h1-8,13H,9-12,14-15H2
InChIKeyDFDVXBOELWTJRA-UHFFFAOYSA-N
XLogP1.97
TPSA132.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.43
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate with MolForge

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

Launch Full Analysis

Related Compounds

7-[2-[4-(3-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one
CID 55742541
[2-oxo-2-[4-(phenylcarbamoyl)piperidin-1-yl]ethyl] 2-(2-oxochromen-7-yl)oxyacetate
CID 55468829
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
CID 46795796
ethyl 2-(2-oxochromen-7-yl)oxyacetate;hydrochloride
CID 88715232
methyl 2-[4-[2-(2-oxochromen-7-yl)oxyacetyl]piperazin-1-yl]acetate
CID 171911145
7-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethoxy]chromen-2-one
CID 78769592
7-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one;hydrochloride
CID 119412010
7-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethoxy]chromen-2-one
CID 134020445
1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 4589175
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 2452057
2-(2,5-dimethylphenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2911845
7-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]chromen-2-one
CID 16504594

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate?
The IUPAC name of [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate (CID 42983121) is [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate.
What is the SMILES notation for [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate?
The canonical SMILES for [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate is O=C(COc1ccc2ccc(=O)oc2c1)OCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate?
The InChIKey is DFDVXBOELWTJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O8/c27-21(25-11-9-24(10-12-25)17-3-5-18(6-4-17)26(30)31)14-33-23(29)15-32-19-7-1-16-2-8-22(28)34-20(16)13-19/h1-8,13H,9-12,14-15H2.
What are the key properties of [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate?
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate has a molecular weight of 467.43 g/mol, XLogP of 1.97, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate is sourced from PubChem (CID 42983121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).