[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate

C15H11FN2O8 — CID 2393523

IUPAC[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate
SMILESO=C(COC(=O)c1cc(O)c(O)c(O)c1)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C15H11FN2O8/c16-9-2-1-8(5-10(9)18(24)25)17-13(21)6-26-15(23)7-3-11(19)14(22)12(20)4-7/h1-5,19-20,22H,6H2,(H,17,21)
InChIKeyUVPJIFMBUVZQQU-UHFFFAOYSA-N
MW366.26 g/mol
LogP1.65
Rot. Bonds5

About [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate

[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate (PubChem CID 2393523) has the molecular formula C15H11FN2O8 and a molecular weight of 366.26 g/mol. Its IUPAC name is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate
PubChem CID2393523
Molecular FormulaC15H11FN2O8
Molecular Weight366.26 g/mol
Exact Mass366.05
IUPAC Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate
SMILESO=C(COC(=O)c1cc(O)c(O)c(O)c1)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C15H11FN2O8/c16-9-2-1-8(5-10(9)18(24)25)17-13(21)6-26-15(23)7-3-11(19)14(22)12(20)4-7/h1-5,19-20,22H,6H2,(H,17,21)
InChIKeyUVPJIFMBUVZQQU-UHFFFAOYSA-N
XLogP1.65
TPSA159.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate
CID 2342714
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2444874
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 2380188
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-formylbenzoate
CID 2505184
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate
CID 23761427
2-O-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505500
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] furan-2-carboxylate
CID 2715186
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-methoxyacetate
CID 7776180
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-phenylmethoxybenzoate
CID 42966204
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 27751339
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631426
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate
CID 25036748

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate?
The IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate (CID 2393523) is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate?
The canonical SMILES for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate is O=C(COC(=O)c1cc(O)c(O)c(O)c1)Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate?
The InChIKey is UVPJIFMBUVZQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O8/c16-9-2-1-8(5-10(9)18(24)25)17-13(21)6-26-15(23)7-3-11(19)14(22)12(20)4-7/h1-5,19-20,22H,6H2,(H,17,21).
What are the key properties of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate?
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate has a molecular weight of 366.26 g/mol, XLogP of 1.65, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 2393523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).