[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate

C20H14F2N2O7 — CID 31633710

IUPAC[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
SMILESO=C(COC(=O)c1ccc(COc2ccc(F)cc2)o1)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C20H14F2N2O7/c21-12-1-4-14(5-2-12)29-10-15-6-8-18(31-15)20(26)30-11-19(25)23-13-3-7-16(22)17(9-13)24(27)28/h1-9H,10-11H2,(H,23,25)
InChIKeyJTDSLJIURWGCND-UHFFFAOYSA-N
MW432.34 g/mol
LogP3.84
Rot. Bonds8

About [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate

[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate (PubChem CID 31633710) has the molecular formula C20H14F2N2O7 and a molecular weight of 432.34 g/mol. Its IUPAC name is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate.

Molecular Properties

Compound Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
PubChem CID31633710
Molecular FormulaC20H14F2N2O7
Molecular Weight432.34 g/mol
Exact Mass432.08
IUPAC Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
SMILESO=C(COC(=O)c1ccc(COc2ccc(F)cc2)o1)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C20H14F2N2O7/c21-12-1-4-14(5-2-12)29-10-15-6-8-18(31-15)20(26)30-11-19(25)23-13-3-7-16(22)17(9-13)24(27)28/h1-9H,10-11H2,(H,23,25)
InChIKeyJTDSLJIURWGCND-UHFFFAOYSA-N
XLogP3.84
TPSA120.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.34
LogP ≤ 53.84
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

N-(4-fluoro-3-nitrophenyl)-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide
CID 36705158
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
CID 31666110
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-phenylmethoxybenzoate
CID 42966204
[2-(3-fluoroanilino)-2-oxoethyl] 5-(phenoxymethyl)furan-2-carboxylate
CID 7468702
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] furan-2-carboxylate
CID 2715186
N-(4-fluoro-3-nitrophenyl)-2-(4-fluorophenyl)acetamide
CID 797948
N-(4-amino-3-nitrophenyl)-2-(4-chlorophenoxy)acetamide
CID 23464321
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 27751339
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate
CID 2393523
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
CID 31958862
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631426
5-[(4-fluorophenoxy)methyl]-N-[4-[(2-methoxyacetyl)amino]phenyl]furan-2-carboxamide
CID 46666068

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate?
The IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate (CID 31633710) is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate.
What is the SMILES notation for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate?
The canonical SMILES for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate is O=C(COC(=O)c1ccc(COc2ccc(F)cc2)o1)Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate?
The InChIKey is JTDSLJIURWGCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N2O7/c21-12-1-4-14(5-2-12)29-10-15-6-8-18(31-15)20(26)30-11-19(25)23-13-3-7-16(22)17(9-13)24(27)28/h1-9H,10-11H2,(H,23,25).
What are the key properties of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate?
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate has a molecular weight of 432.34 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate is sourced from PubChem (CID 31633710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).