[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-anilino-4-oxobutanoate

C24H20N2O7 — CID 4239483

IUPAC[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-anilino-4-oxobutanoate
SMILESO=C(CCC(=O)OCC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)Nc1ccccc1
InChIInChI=1S/C24H20N2O7/c27-22(16-32-24(29)15-14-23(28)25-18-4-2-1-3-5-18)17-6-10-20(11-7-17)33-21-12-8-19(9-13-21)26(30)31/h1-13H,14-16H2,(H,25,28)
InChIKeyQXHSVVXMTDFOKW-UHFFFAOYSA-N
MW448.43 g/mol
LogP4.53
Rot. Bonds10

About [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-anilino-4-oxobutanoate

[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-anilino-4-oxobutanoate (PubChem CID 4239483) has the molecular formula C24H20N2O7 and a molecular weight of 448.43 g/mol. Its IUPAC name is [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-anilino-4-oxobutanoate.

Molecular Properties

Compound Name[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-anilino-4-oxobutanoate
PubChem CID4239483
Molecular FormulaC24H20N2O7
Molecular Weight448.43 g/mol
Exact Mass448.13
IUPAC Name[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-anilino-4-oxobutanoate
SMILESO=C(CCC(=O)OCC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)Nc1ccccc1
InChIInChI=1S/C24H20N2O7/c27-22(16-32-24(29)15-14-23(28)25-18-4-2-1-3-5-18)17-6-10-20(11-7-17)33-21-12-8-19(9-13-21)26(30)31/h1-13H,14-16H2,(H,25,28)
InChIKeyQXHSVVXMTDFOKW-UHFFFAOYSA-N
XLogP4.53
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 54.53
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'}

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Related Compounds

phenacyl 4-(4-nitroanilino)-4-oxobutanoate
CID 3818184
[2-(4-nitrophenyl)-2-oxoethyl] 4-oxo-4-[4-[4-(2-phenylpropan-2-yl)phenoxy]anilino]butanoate
CID 3430720
[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-(3,4-dichloroanilino)-4-oxobutanoate
CID 3543719
(2-naphthalen-2-yl-2-oxoethyl) 4-(4-nitroanilino)-4-oxobutanoate
CID 2935824
[2-(4-bromophenyl)-2-oxoethyl] 4-(4-nitroanilino)-4-oxobutanoate
CID 2839550
[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-[4-(2,4-dichlorophenoxy)anilino]-4-oxobutanoate
CID 4593726
[2-(4-fluorophenyl)-2-oxoethyl] 4-(3-nitroanilino)-4-oxobutanoate
CID 2291760
4-(4-nitrophenoxy)-N-phenylbenzamide
CID 2977930
[3-(4-nitrophenoxy)phenyl]methyl 4-(4-nitroanilino)-4-oxobutanoate
CID 126186422
2-phenylethyl 4-(4-nitroanilino)-4-oxobutanoate
CID 4946747
[4-[2-[5-(4-ethoxyanilino)-5-oxopentanoyl]oxyacetyl]phenyl] 4-nitrobenzoate
CID 3279229
2-(4-nitrophenoxy)-N-phenylacetamide
CID 923397

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-anilino-4-oxobutanoate?
The IUPAC name of [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-anilino-4-oxobutanoate (CID 4239483) is [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-anilino-4-oxobutanoate.
What is the SMILES notation for [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-anilino-4-oxobutanoate?
The canonical SMILES for [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-anilino-4-oxobutanoate is O=C(CCC(=O)OCC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)Nc1ccccc1.
What is the InChIKey of [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-anilino-4-oxobutanoate?
The InChIKey is QXHSVVXMTDFOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O7/c27-22(16-32-24(29)15-14-23(28)25-18-4-2-1-3-5-18)17-6-10-20(11-7-17)33-21-12-8-19(9-13-21)26(30)31/h1-13H,14-16H2,(H,25,28).
What are the key properties of [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-anilino-4-oxobutanoate?
[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-anilino-4-oxobutanoate has a molecular weight of 448.43 g/mol, XLogP of 4.53, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-anilino-4-oxobutanoate is sourced from PubChem (CID 4239483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).