[2-(3-nitrophenyl)-2-oxoethyl] 4-(4-acetamidoanilino)-4-oxobutanoate

C20H19N3O7 — CID 2883150

IUPAC[2-(3-nitrophenyl)-2-oxoethyl] 4-(4-acetamidoanilino)-4-oxobutanoate
SMILESCC(=O)Nc1ccc(NC(=O)CCC(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H19N3O7/c1-13(24)21-15-5-7-16(8-6-15)22-19(26)9-10-20(27)30-12-18(25)14-3-2-4-17(11-14)23(28)29/h2-8,11H,9-10,12H2,1H3,(H,21,24)(H,22,26)
InChIKeyOTVQVNOZHAMDTQ-UHFFFAOYSA-N
MW413.39 g/mol
LogP2.70
Rot. Bonds9

About [2-(3-nitrophenyl)-2-oxoethyl] 4-(4-acetamidoanilino)-4-oxobutanoate

[2-(3-nitrophenyl)-2-oxoethyl] 4-(4-acetamidoanilino)-4-oxobutanoate (PubChem CID 2883150) has the molecular formula C20H19N3O7 and a molecular weight of 413.39 g/mol. Its IUPAC name is [2-(3-nitrophenyl)-2-oxoethyl] 4-(4-acetamidoanilino)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(3-nitrophenyl)-2-oxoethyl] 4-(4-acetamidoanilino)-4-oxobutanoate
PubChem CID2883150
Molecular FormulaC20H19N3O7
Molecular Weight413.39 g/mol
Exact Mass413.12
IUPAC Name[2-(3-nitrophenyl)-2-oxoethyl] 4-(4-acetamidoanilino)-4-oxobutanoate
SMILESCC(=O)Nc1ccc(NC(=O)CCC(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H19N3O7/c1-13(24)21-15-5-7-16(8-6-15)22-19(26)9-10-20(27)30-12-18(25)14-3-2-4-17(11-14)23(28)29/h2-8,11H,9-10,12H2,1H3,(H,21,24)(H,22,26)
InChIKeyOTVQVNOZHAMDTQ-UHFFFAOYSA-N
XLogP2.70
TPSA144.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 52.70
H-Bond Donors ≤ 52
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'}

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Related Compounds

[2-(4-Methyl-3-nitrophenyl)-2-oxoethyl] 4-(2,5-dichloroanilino)-4-oxobutanoate
CID 1873992
Ethyl {4-[(3-nitrobenzoyl)amino]phenyl}acetate
CID 973393
[2-(3-Nitrophenyl)-2-oxoethyl] 2-phenylacetate
CID 2112394
2-(4-Methyl-3-nitrophenyl)-2-oxoethyl 4-[(3-chlorophenyl)amino]-4-oxobutanoate
CID 2283310
2-(4-Methyl-3-nitrophenyl)-2-oxoethyl 4-[(2-chlorophenyl)amino]-4-oxobutanoate
CID 2283939
Propionic acid, 3-phenyl-, 2-(3-nitrophenyl)-2-oxoethyl ester
CID 568849
[2-(3-Nitrophenyl)-2-oxoethyl] 4-(2-methylanilino)-4-oxobutanoate
CID 1730709
Methyl 3-{[(2e)-3-(3-nitrophenyl)prop-2-enoyl]amino}benzoate
CID 692360
4-Acetylamino-benzoic acid 2-(3-nitro-phenyl)-2-oxo-ethyl ester
CID 818194
Ethyl 3-{[3-(4-nitrophenyl)acryloyl]amino}benzoate
CID 890213
3-Nitrobenzyl 3-(propionylamino)benzoate
CID 891541
2-{3-Nitrophenyl}-2-oxoethyl 4-(2-chloroanilino)-4-oxobutanoate
CID 1726745

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 4-(4-acetamidoanilino)-4-oxobutanoate?
The IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 4-(4-acetamidoanilino)-4-oxobutanoate (CID 2883150) is [2-(3-nitrophenyl)-2-oxoethyl] 4-(4-acetamidoanilino)-4-oxobutanoate.
What is the SMILES notation for [2-(3-nitrophenyl)-2-oxoethyl] 4-(4-acetamidoanilino)-4-oxobutanoate?
The canonical SMILES for [2-(3-nitrophenyl)-2-oxoethyl] 4-(4-acetamidoanilino)-4-oxobutanoate is CC(=O)Nc1ccc(NC(=O)CCC(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of [2-(3-nitrophenyl)-2-oxoethyl] 4-(4-acetamidoanilino)-4-oxobutanoate?
The InChIKey is OTVQVNOZHAMDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O7/c1-13(24)21-15-5-7-16(8-6-15)22-19(26)9-10-20(27)30-12-18(25)14-3-2-4-17(11-14)23(28)29/h2-8,11H,9-10,12H2,1H3,(H,21,24)(H,22,26).
What are the key properties of [2-(3-nitrophenyl)-2-oxoethyl] 4-(4-acetamidoanilino)-4-oxobutanoate?
[2-(3-nitrophenyl)-2-oxoethyl] 4-(4-acetamidoanilino)-4-oxobutanoate has a molecular weight of 413.39 g/mol, XLogP of 2.70, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitrophenyl)-2-oxoethyl] 4-(4-acetamidoanilino)-4-oxobutanoate is sourced from PubChem (CID 2883150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).