[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate

C18H17ClN2O6 — CID 43042529

IUPAC[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C(C)OC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H17ClN2O6/c1-10-8-14(16(26-3)9-13(10)19)20-17(22)11(2)27-18(23)12-6-4-5-7-15(12)21(24)25/h4-9,11H,1-3H3,(H,20,22)
InChIKeyMACUMFHVJSUKJY-UHFFFAOYSA-N
MW392.80 g/mol
LogP3.75
Rot. Bonds6

About [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate

[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate (PubChem CID 43042529) has the molecular formula C18H17ClN2O6 and a molecular weight of 392.80 g/mol. Its IUPAC name is [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate.

Molecular Properties

Compound Name[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate
PubChem CID43042529
Molecular FormulaC18H17ClN2O6
Molecular Weight392.80 g/mol
Exact Mass392.08
IUPAC Name[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C(C)OC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H17ClN2O6/c1-10-8-14(16(26-3)9-13(10)19)20-17(22)11(2)27-18(23)12-6-4-5-7-15(12)21(24)25/h4-9,11H,1-3H3,(H,20,22)
InChIKeyMACUMFHVJSUKJY-UHFFFAOYSA-N
XLogP3.75
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.80
LogP ≤ 53.75
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

[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate
CID 18148870
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 2564402
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-nitrobenzoate
CID 2619519
[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 8540414
[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 9382415
[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549965
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 46619526
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] quinoxaline-2-carboxylate
CID 23744736
[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
CID 9310800
[1-(2-methylanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 18083315
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 46629917
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7508353

Frequently Asked Questions

What is the IUPAC name of [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate?
The IUPAC name of [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate (CID 43042529) is [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate.
What is the SMILES notation for [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate?
The canonical SMILES for [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate is COc1cc(Cl)c(C)cc1NC(=O)C(C)OC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate?
The InChIKey is MACUMFHVJSUKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O6/c1-10-8-14(16(26-3)9-13(10)19)20-17(22)11(2)27-18(23)12-6-4-5-7-15(12)21(24)25/h4-9,11H,1-3H3,(H,20,22).
What are the key properties of [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate?
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate has a molecular weight of 392.80 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate is sourced from PubChem (CID 43042529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).