[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-fluorobenzoate

C16H13FN2O6 — CID 8612605

IUPAC[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-fluorobenzoate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1cccc(F)c1
InChIInChI=1S/C16H13FN2O6/c1-24-14-6-5-12(19(22)23)8-13(14)18-15(20)9-25-16(21)10-3-2-4-11(17)7-10/h2-8H,9H2,1H3,(H,18,20)
InChIKeyVLKMPFNFLBOWQQ-UHFFFAOYSA-N
MW348.29 g/mol
LogP2.54
Rot. Bonds6

About [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-fluorobenzoate

[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-fluorobenzoate (PubChem CID 8612605) has the molecular formula C16H13FN2O6 and a molecular weight of 348.29 g/mol. Its IUPAC name is [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-fluorobenzoate.

Molecular Properties

Compound Name[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-fluorobenzoate
PubChem CID8612605
Molecular FormulaC16H13FN2O6
Molecular Weight348.29 g/mol
Exact Mass348.08
IUPAC Name[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-fluorobenzoate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1cccc(F)c1
InChIInChI=1S/C16H13FN2O6/c1-24-14-6-5-12(19(22)23)8-13(14)18-15(20)9-25-16(21)10-3-2-4-11(17)7-10/h2-8H,9H2,1H3,(H,18,20)
InChIKeyVLKMPFNFLBOWQQ-UHFFFAOYSA-N
XLogP2.54
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.29
LogP ≤ 52.54
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-methoxy-5-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 9413357
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 2428263
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2,3-dichlorobenzoate
CID 8002328
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3,4-difluorobenzoate
CID 30305797
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782632
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] propanoate
CID 2087469
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 9064816
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 7796356
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-phenylbenzoate
CID 7229241
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 3626414
3-[(3-fluorophenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 33478730
3-(2-methoxy-5-nitroanilino)-3-oxopropanoic acid
CID 62230736

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-fluorobenzoate?
The IUPAC name of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-fluorobenzoate (CID 8612605) is [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-fluorobenzoate.
What is the SMILES notation for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-fluorobenzoate?
The canonical SMILES for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-fluorobenzoate is COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1cccc(F)c1.
What is the InChIKey of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-fluorobenzoate?
The InChIKey is VLKMPFNFLBOWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O6/c1-24-14-6-5-12(19(22)23)8-13(14)18-15(20)9-25-16(21)10-3-2-4-11(17)7-10/h2-8H,9H2,1H3,(H,18,20).
What are the key properties of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-fluorobenzoate?
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-fluorobenzoate has a molecular weight of 348.29 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-fluorobenzoate is sourced from PubChem (CID 8612605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).