[2-(4-nitroanilino)-2-oxoethyl] 3,3-diphenylpropanoate

C23H20N2O5 — CID 8752563

IUPAC[2-(4-nitroanilino)-2-oxoethyl] 3,3-diphenylpropanoate
SMILESO=C(COC(=O)CC(c1ccccc1)c1ccccc1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H20N2O5/c26-22(24-19-11-13-20(14-12-19)25(28)29)16-30-23(27)15-21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,21H,15-16H2,(H,24,26)
InChIKeyKJUWNOFBNIIBSS-UHFFFAOYSA-N
MW404.42 g/mol
LogP4.30
Rot. Bonds8

About [2-(4-nitroanilino)-2-oxoethyl] 3,3-diphenylpropanoate

[2-(4-nitroanilino)-2-oxoethyl] 3,3-diphenylpropanoate (PubChem CID 8752563) has the molecular formula C23H20N2O5 and a molecular weight of 404.42 g/mol. Its IUPAC name is [2-(4-nitroanilino)-2-oxoethyl] 3,3-diphenylpropanoate.

Molecular Properties

Compound Name[2-(4-nitroanilino)-2-oxoethyl] 3,3-diphenylpropanoate
PubChem CID8752563
Molecular FormulaC23H20N2O5
Molecular Weight404.42 g/mol
Exact Mass404.14
IUPAC Name[2-(4-nitroanilino)-2-oxoethyl] 3,3-diphenylpropanoate
SMILESO=C(COC(=O)CC(c1ccccc1)c1ccccc1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H20N2O5/c26-22(24-19-11-13-20(14-12-19)25(28)29)16-30-23(27)15-21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,21H,15-16H2,(H,24,26)
InChIKeyKJUWNOFBNIIBSS-UHFFFAOYSA-N
XLogP4.30
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-anilino-2-oxoethyl) 3,3-diphenylpropanoate
CID 7795395
[2-(4-nitroanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 8759015
[2-(4-bromoanilino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 2335001
[2-(4-methylanilino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 4847422
[2-(4-nitroanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate
CID 7773210
[2-(4-nitroanilino)-2-oxoethyl] (2R,3S)-3-methyl-2-phenylpentanoate
CID 7773214
[2-(4-methoxyanilino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 2335957
[2-(4-nitroanilino)-2-oxoethyl] 2-(4-phenylphenoxy)acetate
CID 9140711
2-aminooxy-N-(4-nitrophenyl)acetamide
CID 159220259
phenacyl 4-(4-nitroanilino)-4-oxobutanoate
CID 3818184
2-(4-nitrophenoxy)-N-phenylacetamide
CID 923397
[2-(4-nitroanilino)-2-oxoethyl] cyclopentanecarboxylate
CID 8020396

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] 3,3-diphenylpropanoate?
The IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] 3,3-diphenylpropanoate (CID 8752563) is [2-(4-nitroanilino)-2-oxoethyl] 3,3-diphenylpropanoate.
What is the SMILES notation for [2-(4-nitroanilino)-2-oxoethyl] 3,3-diphenylpropanoate?
The canonical SMILES for [2-(4-nitroanilino)-2-oxoethyl] 3,3-diphenylpropanoate is O=C(COC(=O)CC(c1ccccc1)c1ccccc1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-nitroanilino)-2-oxoethyl] 3,3-diphenylpropanoate?
The InChIKey is KJUWNOFBNIIBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5/c26-22(24-19-11-13-20(14-12-19)25(28)29)16-30-23(27)15-21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,21H,15-16H2,(H,24,26).
What are the key properties of [2-(4-nitroanilino)-2-oxoethyl] 3,3-diphenylpropanoate?
[2-(4-nitroanilino)-2-oxoethyl] 3,3-diphenylpropanoate has a molecular weight of 404.42 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitroanilino)-2-oxoethyl] 3,3-diphenylpropanoate is sourced from PubChem (CID 8752563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).