[(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-cyanobenzoate

C23H17N3O5 — CID 7716921

IUPAC[(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-cyanobenzoate
SMILESCc1ccc(NC(=O)[C@@H](OC(=O)c2ccc(C#N)cc2)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H17N3O5/c1-15-7-12-19(20(13-15)26(29)30)25-22(27)21(17-5-3-2-4-6-17)31-23(28)18-10-8-16(14-24)9-11-18/h2-13,21H,1H3,(H,25,27)/t21-/m0/s1
InChIKeySNSMIKOVAWCEKS-NRFANRHFSA-N
MW415.41 g/mol
LogP4.31
Rot. Bonds6

About [(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-cyanobenzoate

[(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-cyanobenzoate (PubChem CID 7716921) has the molecular formula C23H17N3O5 and a molecular weight of 415.41 g/mol. Its IUPAC name is [(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-cyanobenzoate
PubChem CID7716921
Molecular FormulaC23H17N3O5
Molecular Weight415.41 g/mol
Exact Mass415.12
IUPAC Name[(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-cyanobenzoate
SMILESCc1ccc(NC(=O)[C@@H](OC(=O)c2ccc(C#N)cc2)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H17N3O5/c1-15-7-12-19(20(13-15)26(29)30)25-22(27)21(17-5-3-2-4-6-17)31-23(28)18-10-8-16(14-24)9-11-18/h2-13,21H,1H3,(H,25,27)/t21-/m0/s1
InChIKeySNSMIKOVAWCEKS-NRFANRHFSA-N
XLogP4.31
TPSA122.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 54.31
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

[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-ethylbenzoate
CID 7775444
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-(methoxymethyl)benzoate
CID 43024209
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-nitrobenzoate
CID 18229162
[(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1H-pyrrole-2-carboxylate
CID 8545711
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 7486666
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-methyl-4-nitrobenzoate
CID 7759450
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 98408077
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2,3-dimethoxybenzoate
CID 42963206
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-chloropyridine-3-carboxylate
CID 41065665
[(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate
CID 7847991
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] cyclopentanecarboxylate
CID 7717469
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-chloro-3-nitrobenzoate
CID 18270511

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-cyanobenzoate?
The IUPAC name of [(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-cyanobenzoate (CID 7716921) is [(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-cyanobenzoate.
What is the SMILES notation for [(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-cyanobenzoate?
The canonical SMILES for [(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-cyanobenzoate is Cc1ccc(NC(=O)[C@@H](OC(=O)c2ccc(C#N)cc2)c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of [(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-cyanobenzoate?
The InChIKey is SNSMIKOVAWCEKS-NRFANRHFSA-N. The full InChI is InChI=1S/C23H17N3O5/c1-15-7-12-19(20(13-15)26(29)30)25-22(27)21(17-5-3-2-4-6-17)31-23(28)18-10-8-16(14-24)9-11-18/h2-13,21H,1H3,(H,25,27)/t21-/m0/s1.
What are the key properties of [(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-cyanobenzoate?
[(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-cyanobenzoate has a molecular weight of 415.41 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-cyanobenzoate is sourced from PubChem (CID 7716921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).