[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate

C23H21N3O7 — CID 55316617

IUPAC[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate
SMILESCc1ccc(NC(=O)COC(=O)C(Cc2ccccc2)NC(=O)c2ccco2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H21N3O7/c1-15-9-10-17(13-19(15)26(30)31)24-21(27)14-33-23(29)18(12-16-6-3-2-4-7-16)25-22(28)20-8-5-11-32-20/h2-11,13,18H,12,14H2,1H3,(H,24,27)(H,25,28)
InChIKeyQXOZBVSPQKJVNM-UHFFFAOYSA-N
MW451.44 g/mol
LogP3.02
Rot. Bonds9

About [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate

[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate (PubChem CID 55316617) has the molecular formula C23H21N3O7 and a molecular weight of 451.44 g/mol. Its IUPAC name is [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate
PubChem CID55316617
Molecular FormulaC23H21N3O7
Molecular Weight451.44 g/mol
Exact Mass451.14
IUPAC Name[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate
SMILESCc1ccc(NC(=O)COC(=O)C(Cc2ccccc2)NC(=O)c2ccco2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H21N3O7/c1-15-9-10-17(13-19(15)26(30)31)24-21(27)14-33-23(29)18(12-16-6-3-2-4-7-16)25-22(28)20-8-5-11-32-20/h2-11,13,18H,12,14H2,1H3,(H,24,27)(H,25,28)
InChIKeyQXOZBVSPQKJVNM-UHFFFAOYSA-N
XLogP3.02
TPSA140.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.44
LogP ≤ 53.02
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-nitroanilino)-2-oxoethyl] (2R)-2-(furan-2-carbonylamino)propanoate
CID 2110544
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate
CID 31218911
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (2R)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 2398164
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 7567017
[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 55317088
[2-oxo-2-(propylamino)ethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 7567045
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-methylpropanoate
CID 40618321
ethyl 2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 43877560
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate
CID 7571064
[2-(1,2-diphenylethylamino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 55929358
[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 9339946
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 5109807

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate?
The IUPAC name of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate (CID 55316617) is [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate.
What is the SMILES notation for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate?
The canonical SMILES for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate is Cc1ccc(NC(=O)COC(=O)C(Cc2ccccc2)NC(=O)c2ccco2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate?
The InChIKey is QXOZBVSPQKJVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O7/c1-15-9-10-17(13-19(15)26(30)31)24-21(27)14-33-23(29)18(12-16-6-3-2-4-7-16)25-22(28)20-8-5-11-32-20/h2-11,13,18H,12,14H2,1H3,(H,24,27)(H,25,28).
What are the key properties of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate?
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate has a molecular weight of 451.44 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate is sourced from PubChem (CID 55316617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).