[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate

C18H17FN2O6S — CID 7972585

IUPAC[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)CCSc1ccc(F)cc1
InChIInChI=1S/C18H17FN2O6S/c1-26-16-7-4-13(21(24)25)10-15(16)20-17(22)11-27-18(23)8-9-28-14-5-2-12(19)3-6-14/h2-7,10H,8-9,11H2,1H3,(H,20,22)
InChIKeyBUECSCPJHZUAGV-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.41
Rot. Bonds9

About [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate

[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate (PubChem CID 7972585) has the molecular formula C18H17FN2O6S and a molecular weight of 408.41 g/mol. Its IUPAC name is [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
PubChem CID7972585
Molecular FormulaC18H17FN2O6S
Molecular Weight408.41 g/mol
Exact Mass408.08
IUPAC Name[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)CCSc1ccc(F)cc1
InChIInChI=1S/C18H17FN2O6S/c1-26-16-7-4-13(21(24)25)10-15(16)20-17(22)11-27-18(23)8-9-28-14-5-2-12(19)3-6-14/h2-7,10H,8-9,11H2,1H3,(H,20,22)
InChIKeyBUECSCPJHZUAGV-UHFFFAOYSA-N
XLogP3.41
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methoxy-5-nitroanilino)-2-oxoethyl] propanoate
CID 2087469
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-phenoxypropanoate
CID 7841631
N-(2-methoxy-5-nitrophenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 46809343
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 7796356
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782632
2-(4-fluoroanilino)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 9098658
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 42962937
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-fluorobenzoate
CID 8612605
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 8013183
2-(2-aminoethoxy)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 79464169
N-(2-methoxy-4-nitrophenyl)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 18586327
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953335

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate?
The IUPAC name of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate (CID 7972585) is [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate.
What is the SMILES notation for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate?
The canonical SMILES for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate is COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)CCSc1ccc(F)cc1.
What is the InChIKey of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate?
The InChIKey is BUECSCPJHZUAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O6S/c1-26-16-7-4-13(21(24)25)10-15(16)20-17(22)11-27-18(23)8-9-28-14-5-2-12(19)3-6-14/h2-7,10H,8-9,11H2,1H3,(H,20,22).
What are the key properties of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate?
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate has a molecular weight of 408.41 g/mol, XLogP of 3.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate is sourced from PubChem (CID 7972585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).