[2-(4-nitrophenyl)-2-oxoethyl] 4-(cyclohexylamino)-4-oxobutanoate

C18H22N2O6 — CID 2300592

IUPAC[2-(4-nitrophenyl)-2-oxoethyl] 4-(cyclohexylamino)-4-oxobutanoate
SMILESO=C(CCC(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1)NC1CCCCC1
InChIInChI=1S/C18H22N2O6/c21-16(13-6-8-15(9-7-13)20(24)25)12-26-18(23)11-10-17(22)19-14-4-2-1-3-5-14/h6-9,14H,1-5,10-12H2,(H,19,22)
InChIKeyLZLANBSFUYYSLR-UHFFFAOYSA-N
MW362.38 g/mol
LogP2.55
Rot. Bonds8

About [2-(4-nitrophenyl)-2-oxoethyl] 4-(cyclohexylamino)-4-oxobutanoate

[2-(4-nitrophenyl)-2-oxoethyl] 4-(cyclohexylamino)-4-oxobutanoate (PubChem CID 2300592) has the molecular formula C18H22N2O6 and a molecular weight of 362.38 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-2-oxoethyl] 4-(cyclohexylamino)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(4-nitrophenyl)-2-oxoethyl] 4-(cyclohexylamino)-4-oxobutanoate
PubChem CID2300592
Molecular FormulaC18H22N2O6
Molecular Weight362.38 g/mol
Exact Mass362.15
IUPAC Name[2-(4-nitrophenyl)-2-oxoethyl] 4-(cyclohexylamino)-4-oxobutanoate
SMILESO=C(CCC(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1)NC1CCCCC1
InChIInChI=1S/C18H22N2O6/c21-16(13-6-8-15(9-7-13)20(24)25)12-26-18(23)11-10-17(22)19-14-4-2-1-3-5-14/h6-9,14H,1-5,10-12H2,(H,19,22)
InChIKeyLZLANBSFUYYSLR-UHFFFAOYSA-N
XLogP2.55
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 52.55
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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Related Compounds

[2-(4-bromophenyl)-2-oxoethyl] 4-(4-nitroanilino)-4-oxobutanoate
CID 2839550
N-cyclododecyl-4-nitrobenzamide
CID 19168070
phenacyl 4-(4-nitroanilino)-4-oxobutanoate
CID 3818184
[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-anilino-4-oxobutanoate
CID 4239483
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-(4-nitrophenyl)acetate
CID 8851361
(2-naphthalen-2-yl-2-oxoethyl) 4-(4-nitroanilino)-4-oxobutanoate
CID 2935824
(4-nitrophenyl)methyl N-cyclopentylcarbamate
CID 142246098
N-cycloheptyl-4-(4-methylphenyl)-4-oxobutanamide
CID 26711840
2-(2-chloro-4-nitrophenoxy)-N-cycloheptylacetamide
CID 4314611
[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-(3,4-dichloroanilino)-4-oxobutanoate
CID 3543719
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate
CID 7770110
[2-(cyclopentylamino)-2-oxoethyl] (2S)-2-(4-nitrophenyl)sulfonylpropanoate
CID 8984607

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 4-(cyclohexylamino)-4-oxobutanoate?
The IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 4-(cyclohexylamino)-4-oxobutanoate (CID 2300592) is [2-(4-nitrophenyl)-2-oxoethyl] 4-(cyclohexylamino)-4-oxobutanoate.
What is the SMILES notation for [2-(4-nitrophenyl)-2-oxoethyl] 4-(cyclohexylamino)-4-oxobutanoate?
The canonical SMILES for [2-(4-nitrophenyl)-2-oxoethyl] 4-(cyclohexylamino)-4-oxobutanoate is O=C(CCC(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1)NC1CCCCC1.
What is the InChIKey of [2-(4-nitrophenyl)-2-oxoethyl] 4-(cyclohexylamino)-4-oxobutanoate?
The InChIKey is LZLANBSFUYYSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O6/c21-16(13-6-8-15(9-7-13)20(24)25)12-26-18(23)11-10-17(22)19-14-4-2-1-3-5-14/h6-9,14H,1-5,10-12H2,(H,19,22).
What are the key properties of [2-(4-nitrophenyl)-2-oxoethyl] 4-(cyclohexylamino)-4-oxobutanoate?
[2-(4-nitrophenyl)-2-oxoethyl] 4-(cyclohexylamino)-4-oxobutanoate has a molecular weight of 362.38 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitrophenyl)-2-oxoethyl] 4-(cyclohexylamino)-4-oxobutanoate is sourced from PubChem (CID 2300592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).