[2-(3-fluoroanilino)-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate

C18H17FN2O7 — CID 8666441

IUPAC[2-(3-fluoroanilino)-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate
SMILESCCOc1cc(C(=O)OCC(=O)Nc2cccc(F)c2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H17FN2O7/c1-3-27-16-8-13(14(21(24)25)9-15(16)26-2)18(23)28-10-17(22)20-12-6-4-5-11(19)7-12/h4-9H,3,10H2,1-2H3,(H,20,22)
InChIKeyQOKHQFVTLIWMEN-UHFFFAOYSA-N
MW392.34 g/mol
LogP2.94
Rot. Bonds8

About [2-(3-fluoroanilino)-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate

[2-(3-fluoroanilino)-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate (PubChem CID 8666441) has the molecular formula C18H17FN2O7 and a molecular weight of 392.34 g/mol. Its IUPAC name is [2-(3-fluoroanilino)-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate.

Molecular Properties

Compound Name[2-(3-fluoroanilino)-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate
PubChem CID8666441
Molecular FormulaC18H17FN2O7
Molecular Weight392.34 g/mol
Exact Mass392.10
IUPAC Name[2-(3-fluoroanilino)-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate
SMILESCCOc1cc(C(=O)OCC(=O)Nc2cccc(F)c2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H17FN2O7/c1-3-27-16-8-13(14(21(24)25)9-15(16)26-2)18(23)28-10-17(22)20-12-6-4-5-11(19)7-12/h4-9H,3,10H2,1-2H3,(H,20,22)
InChIKeyQOKHQFVTLIWMEN-UHFFFAOYSA-N
XLogP2.94
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.34
LogP ≤ 52.94
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-(3,4-diethoxyanilino)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 35484004
[2-(3-methoxyanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2488752
[2-(2-bromoanilino)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 55404866
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9125242
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615354
[2-(3,5-dimethylanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615434
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46676058
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124883
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615459
[2-(2-methylsulfanylanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615498
3-(4-fluorophenoxy)propyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 35350746
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 35350202

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate?
The IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate (CID 8666441) is [2-(3-fluoroanilino)-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate.
What is the SMILES notation for [2-(3-fluoroanilino)-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate?
The canonical SMILES for [2-(3-fluoroanilino)-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate is CCOc1cc(C(=O)OCC(=O)Nc2cccc(F)c2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of [2-(3-fluoroanilino)-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate?
The InChIKey is QOKHQFVTLIWMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O7/c1-3-27-16-8-13(14(21(24)25)9-15(16)26-2)18(23)28-10-17(22)20-12-6-4-5-11(19)7-12/h4-9H,3,10H2,1-2H3,(H,20,22).
What are the key properties of [2-(3-fluoroanilino)-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate?
[2-(3-fluoroanilino)-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate has a molecular weight of 392.34 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoroanilino)-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate is sourced from PubChem (CID 8666441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).