[2-(3-nitrophenyl)-2-oxoethyl] 4-(2,3-dichloroanilino)-4-oxobutanoate

C18H14Cl2N2O6 — CID 4210369

IUPAC[2-(3-nitrophenyl)-2-oxoethyl] 4-(2,3-dichloroanilino)-4-oxobutanoate
SMILESO=C(CCC(=O)OCC(=O)c1cccc([N+](=O)[O-])c1)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C18H14Cl2N2O6/c19-13-5-2-6-14(18(13)20)21-16(24)7-8-17(25)28-10-15(23)11-3-1-4-12(9-11)22(26)27/h1-6,9H,7-8,10H2,(H,21,24)
InChIKeyQZQNPVGLZUWMEU-UHFFFAOYSA-N
MW425.22 g/mol
LogP4.05
Rot. Bonds8

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

[2-(3-nitrophenyl)-2-oxoethyl] 4-(2,3-dichloroanilino)-4-oxobutanoate (PubChem CID 4210369) has the molecular formula C18H14Cl2N2O6 and a molecular weight of 425.22 g/mol. Its IUPAC name is [2-(3-nitrophenyl)-2-oxoethyl] 4-(2,3-dichloroanilino)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(3-nitrophenyl)-2-oxoethyl] 4-(2,3-dichloroanilino)-4-oxobutanoate
PubChem CID4210369
Molecular FormulaC18H14Cl2N2O6
Molecular Weight425.22 g/mol
Exact Mass424.02
IUPAC Name[2-(3-nitrophenyl)-2-oxoethyl] 4-(2,3-dichloroanilino)-4-oxobutanoate
SMILESO=C(CCC(=O)OCC(=O)c1cccc([N+](=O)[O-])c1)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C18H14Cl2N2O6/c19-13-5-2-6-14(18(13)20)21-16(24)7-8-17(25)28-10-15(23)11-3-1-4-12(9-11)22(26)27/h1-6,9H,7-8,10H2,(H,21,24)
InChIKeyQZQNPVGLZUWMEU-UHFFFAOYSA-N
XLogP4.05
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.22
LogP ≤ 54.05
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 4-(2,3-dichloroanilino)-4-oxobutanoate?
The IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 4-(2,3-dichloroanilino)-4-oxobutanoate (CID 4210369) is [2-(3-nitrophenyl)-2-oxoethyl] 4-(2,3-dichloroanilino)-4-oxobutanoate.
What is the SMILES notation for [2-(3-nitrophenyl)-2-oxoethyl] 4-(2,3-dichloroanilino)-4-oxobutanoate?
The canonical SMILES for [2-(3-nitrophenyl)-2-oxoethyl] 4-(2,3-dichloroanilino)-4-oxobutanoate is O=C(CCC(=O)OCC(=O)c1cccc([N+](=O)[O-])c1)Nc1cccc(Cl)c1Cl.
What is the InChIKey of [2-(3-nitrophenyl)-2-oxoethyl] 4-(2,3-dichloroanilino)-4-oxobutanoate?
The InChIKey is QZQNPVGLZUWMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O6/c19-13-5-2-6-14(18(13)20)21-16(24)7-8-17(25)28-10-15(23)11-3-1-4-12(9-11)22(26)27/h1-6,9H,7-8,10H2,(H,21,24).
What are the key properties of [2-(3-nitrophenyl)-2-oxoethyl] 4-(2,3-dichloroanilino)-4-oxobutanoate?
[2-(3-nitrophenyl)-2-oxoethyl] 4-(2,3-dichloroanilino)-4-oxobutanoate has a molecular weight of 425.22 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitrophenyl)-2-oxoethyl] 4-(2,3-dichloroanilino)-4-oxobutanoate is sourced from PubChem (CID 4210369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).