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

C20H14ClFN2O7 — CID 31666110

IUPAC[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
SMILESO=C(COC(=O)c1ccc(COc2ccc(F)cc2)o1)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C20H14ClFN2O7/c21-12-1-7-16(17(9-12)24(27)28)23-19(25)11-30-20(26)18-8-6-15(31-18)10-29-14-4-2-13(22)3-5-14/h1-9H,10-11H2,(H,23,25)
InChIKeyFFGDZEVAXFNLPF-UHFFFAOYSA-N
MW448.79 g/mol
LogP4.35
Rot. Bonds8

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

[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate (PubChem CID 31666110) has the molecular formula C20H14ClFN2O7 and a molecular weight of 448.79 g/mol. Its IUPAC name is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate.

Molecular Properties

Compound Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
PubChem CID31666110
Molecular FormulaC20H14ClFN2O7
Molecular Weight448.79 g/mol
Exact Mass448.05
IUPAC Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
SMILESO=C(COC(=O)c1ccc(COc2ccc(F)cc2)o1)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C20H14ClFN2O7/c21-12-1-7-16(17(9-12)24(27)28)23-19(25)11-30-20(26)18-8-6-15(31-18)10-29-14-4-2-13(22)3-5-14/h1-9H,10-11H2,(H,23,25)
InChIKeyFFGDZEVAXFNLPF-UHFFFAOYSA-N
XLogP4.35
TPSA120.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.79
LogP ≤ 54.35
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-(4-fluoro-3-nitroanilino)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
CID 31633710
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791752
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 7759377
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
CID 31958862
5-[(4-acetylphenoxy)methyl]-N-(4-chloro-2-nitrophenyl)furan-2-carboxamide
CID 19455225
[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7483993
N-(4-fluoro-3-nitrophenyl)-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide
CID 36705158
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791322
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 9454791
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864629
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 7737610
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8663913

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate?
The IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate (CID 31666110) is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate.
What is the SMILES notation for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate?
The canonical SMILES for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate is O=C(COC(=O)c1ccc(COc2ccc(F)cc2)o1)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate?
The InChIKey is FFGDZEVAXFNLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN2O7/c21-12-1-7-16(17(9-12)24(27)28)23-19(25)11-30-20(26)18-8-6-15(31-18)10-29-14-4-2-13(22)3-5-14/h1-9H,10-11H2,(H,23,25).
What are the key properties of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate?
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate has a molecular weight of 448.79 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate is sourced from PubChem (CID 31666110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).