[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-chloro-3-nitrobenzoate

C23H19ClN2O5 — CID 18270511

IUPAC[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-chloro-3-nitrobenzoate
SMILESCc1ccc(C)c(NC(=O)C(OC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2)c1
InChIInChI=1S/C23H19ClN2O5/c1-14-8-9-15(2)19(12-14)25-22(27)21(16-6-4-3-5-7-16)31-23(28)17-10-11-18(24)20(13-17)26(29)30/h3-13,21H,1-2H3,(H,25,27)
InChIKeyYGLMUHLNGCOWRL-UHFFFAOYSA-N
MW438.87 g/mol
LogP5.40
Rot. Bonds6

About [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-chloro-3-nitrobenzoate

[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-chloro-3-nitrobenzoate (PubChem CID 18270511) has the molecular formula C23H19ClN2O5 and a molecular weight of 438.87 g/mol. Its IUPAC name is [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-chloro-3-nitrobenzoate
PubChem CID18270511
Molecular FormulaC23H19ClN2O5
Molecular Weight438.87 g/mol
Exact Mass438.10
IUPAC Name[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-chloro-3-nitrobenzoate
SMILESCc1ccc(C)c(NC(=O)C(OC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2)c1
InChIInChI=1S/C23H19ClN2O5/c1-14-8-9-15(2)19(12-14)25-22(27)21(16-6-4-3-5-7-16)31-23(28)17-10-11-18(24)20(13-17)26(29)30/h3-13,21H,1-2H3,(H,25,27)
InChIKeyYGLMUHLNGCOWRL-UHFFFAOYSA-N
XLogP5.40
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.87
LogP ≤ 55.40
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

[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-methyl-4-nitrobenzoate
CID 7759450
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-chloro-3-sulfamoylbenzoate
CID 2714655
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-4-nitrobenzoate
CID 41236822
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-hydroxybenzoate
CID 7478355
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8791714
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate
CID 2537758
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-nitrobenzoate
CID 18229162
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-ethylbenzoate
CID 7775444
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3,5-diacetamidobenzoate
CID 42967572
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate
CID 16513203
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-methyl-3-nitrobenzoate
CID 46794981
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-methoxy-5-nitrobenzoate
CID 46608761

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-chloro-3-nitrobenzoate?
The IUPAC name of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-chloro-3-nitrobenzoate (CID 18270511) is [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-chloro-3-nitrobenzoate.
What is the SMILES notation for [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-chloro-3-nitrobenzoate?
The canonical SMILES for [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-chloro-3-nitrobenzoate is Cc1ccc(C)c(NC(=O)C(OC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2)c1.
What is the InChIKey of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-chloro-3-nitrobenzoate?
The InChIKey is YGLMUHLNGCOWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O5/c1-14-8-9-15(2)19(12-14)25-22(27)21(16-6-4-3-5-7-16)31-23(28)17-10-11-18(24)20(13-17)26(29)30/h3-13,21H,1-2H3,(H,25,27).
What are the key properties of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-chloro-3-nitrobenzoate?
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-chloro-3-nitrobenzoate has a molecular weight of 438.87 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 18270511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).