[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate

C18H17ClN2O6 — CID 7871005

IUPAC[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
SMILESCOc1ccccc1CCC(=O)OCC(=O)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H17ClN2O6/c1-26-16-5-3-2-4-12(16)6-9-18(23)27-11-17(22)20-14-10-13(19)7-8-15(14)21(24)25/h2-5,7-8,10H,6,9,11H2,1H3,(H,20,22)
InChIKeyOMJKZIMHNUOHOG-UHFFFAOYSA-N
MW392.80 g/mol
LogP3.37
Rot. Bonds8

About [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate

[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate (PubChem CID 7871005) has the molecular formula C18H17ClN2O6 and a molecular weight of 392.80 g/mol. Its IUPAC name is [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate.

Molecular Properties

Compound Name[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
PubChem CID7871005
Molecular FormulaC18H17ClN2O6
Molecular Weight392.80 g/mol
Exact Mass392.08
IUPAC Name[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
SMILESCOc1ccccc1CCC(=O)OCC(=O)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H17ClN2O6/c1-26-16-5-3-2-4-12(16)6-9-18(23)27-11-17(22)20-14-10-13(19)7-8-15(14)21(24)25/h2-5,7-8,10H,6,9,11H2,1H3,(H,20,22)
InChIKeyOMJKZIMHNUOHOG-UHFFFAOYSA-N
XLogP3.37
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.80
LogP ≤ 53.37
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

[2-(2-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 8524361
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 7854012
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 8524359
[2-(2-chloroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 7871123
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 2626869
[2-(2,5-dichloroanilino)-2-oxoethyl] 3-(2-ethoxyphenyl)propanoate
CID 8731134
[2-(2,4-dimethylanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 7871146
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
CID 7485772
methyl 2-[[2-[3-(2-methoxyphenyl)propanoyloxy]acetyl]amino]benzoate
CID 7871156
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2-methoxyphenyl)acetate
CID 40661980
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-(2-ethoxyphenyl)propanoate
CID 7524394
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 8524255

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate?
The IUPAC name of [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate (CID 7871005) is [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate.
What is the SMILES notation for [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate?
The canonical SMILES for [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate is COc1ccccc1CCC(=O)OCC(=O)Nc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate?
The InChIKey is OMJKZIMHNUOHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O6/c1-26-16-5-3-2-4-12(16)6-9-18(23)27-11-17(22)20-14-10-13(19)7-8-15(14)21(24)25/h2-5,7-8,10H,6,9,11H2,1H3,(H,20,22).
What are the key properties of [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate?
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate has a molecular weight of 392.80 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate is sourced from PubChem (CID 7871005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).