[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-ethylbenzoate

C24H22N2O5 — CID 7775444

IUPAC[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)O[C@@H](C(=O)Nc2ccc(C)cc2[N+](=O)[O-])c2ccccc2)cc1
InChIInChI=1S/C24H22N2O5/c1-3-17-10-12-19(13-11-17)24(28)31-22(18-7-5-4-6-8-18)23(27)25-20-14-9-16(2)15-21(20)26(29)30/h4-15,22H,3H2,1-2H3,(H,25,27)/t22-/m1/s1
InChIKeyLWEDSZWYVSDWJX-JOCHJYFZSA-N
MW418.45 g/mol
LogP5.00
Rot. Bonds7

About [(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-ethylbenzoate

[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-ethylbenzoate (PubChem CID 7775444) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is [(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-ethylbenzoate.

Molecular Properties

Compound Name[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-ethylbenzoate
PubChem CID7775444
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Name[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)O[C@@H](C(=O)Nc2ccc(C)cc2[N+](=O)[O-])c2ccccc2)cc1
InChIInChI=1S/C24H22N2O5/c1-3-17-10-12-19(13-11-17)24(28)31-22(18-7-5-4-6-8-18)23(27)25-20-14-9-16(2)15-21(20)26(29)30/h4-15,22H,3H2,1-2H3,(H,25,27)/t22-/m1/s1
InChIKeyLWEDSZWYVSDWJX-JOCHJYFZSA-N
XLogP5.00
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.45
LogP ≤ 55.00
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-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-(methoxymethyl)benzoate
CID 43024209
[(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-cyanobenzoate
CID 7716921
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-nitrobenzoate
CID 18229162
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 7486666
[(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1H-pyrrole-2-carboxylate
CID 8545711
[(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
[(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate
CID 7847991
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate
CID 42963715
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-(4-methoxyphenyl)propanoate
CID 46795182
[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

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-ethylbenzoate?
The IUPAC name of [(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-ethylbenzoate (CID 7775444) is [(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-ethylbenzoate.
What is the SMILES notation for [(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-ethylbenzoate?
The canonical SMILES for [(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-ethylbenzoate is CCc1ccc(C(=O)O[C@@H](C(=O)Nc2ccc(C)cc2[N+](=O)[O-])c2ccccc2)cc1.
What is the InChIKey of [(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-ethylbenzoate?
The InChIKey is LWEDSZWYVSDWJX-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H22N2O5/c1-3-17-10-12-19(13-11-17)24(28)31-22(18-7-5-4-6-8-18)23(27)25-20-14-9-16(2)15-21(20)26(29)30/h4-15,22H,3H2,1-2H3,(H,25,27)/t22-/m1/s1.
What are the key properties of [(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-ethylbenzoate?
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-ethylbenzoate has a molecular weight of 418.45 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-ethylbenzoate is sourced from PubChem (CID 7775444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).