[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate

C17H15ClN2O6 — CID 7506878

IUPAC[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C17H15ClN2O6/c1-10(26-17(22)11-3-6-13(25-2)7-4-11)16(21)19-15-8-5-12(20(23)24)9-14(15)18/h3-10H,1-2H3,(H,19,21)/t10-/m0/s1
InChIKeyIAGQRTHMKZGZMX-JTQLQIEISA-N
MW378.77 g/mol
LogP3.44
Rot. Bonds6

About [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate

[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate (PubChem CID 7506878) has the molecular formula C17H15ClN2O6 and a molecular weight of 378.77 g/mol. Its IUPAC name is [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
PubChem CID7506878
Molecular FormulaC17H15ClN2O6
Molecular Weight378.77 g/mol
Exact Mass378.06
IUPAC Name[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C17H15ClN2O6/c1-10(26-17(22)11-3-6-13(25-2)7-4-11)16(21)19-15-8-5-12(20(23)24)9-14(15)18/h3-10H,1-2H3,(H,19,21)/t10-/m0/s1
InChIKeyIAGQRTHMKZGZMX-JTQLQIEISA-N
XLogP3.44
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.77
LogP ≤ 53.44
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

[(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506879
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510158
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate
CID 55504915
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate
CID 42963341
[(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)sulfonylamino]benzoate
CID 98409622
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 41380552
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 42963237
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(morpholin-4-ylmethyl)benzoate
CID 32975939
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7768392
[1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] benzoate
CID 17425338
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 7211794
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-tert-butylbenzoate
CID 7814866

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate?
The IUPAC name of [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate (CID 7506878) is [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate.
What is the SMILES notation for [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate?
The canonical SMILES for [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate is COc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1.
What is the InChIKey of [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate?
The InChIKey is IAGQRTHMKZGZMX-JTQLQIEISA-N. The full InChI is InChI=1S/C17H15ClN2O6/c1-10(26-17(22)11-3-6-13(25-2)7-4-11)16(21)19-15-8-5-12(20(23)24)9-14(15)18/h3-10H,1-2H3,(H,19,21)/t10-/m0/s1.
What are the key properties of [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate?
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate has a molecular weight of 378.77 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate is sourced from PubChem (CID 7506878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).