(3-anilino-4-chloro-5-oxo-2H-furan-2-yl) 4-nitrobenzoate

C17H11ClN2O6 — CID 4153101

IUPAC(3-anilino-4-chloro-5-oxo-2H-furan-2-yl) 4-nitrobenzoate
SMILESO=C1OC(OC(=O)c2ccc([N+](=O)[O-])cc2)C(Nc2ccccc2)=C1Cl
InChIInChI=1S/C17H11ClN2O6/c18-13-14(19-11-4-2-1-3-5-11)17(26-16(13)22)25-15(21)10-6-8-12(9-7-10)20(23)24/h1-9,17,19H
InChIKeyHUWFBAZUDSQEDH-UHFFFAOYSA-N
MW374.74 g/mol
LogP3.20
Rot. Bonds5

About (3-anilino-4-chloro-5-oxo-2H-furan-2-yl) 4-nitrobenzoate

(3-anilino-4-chloro-5-oxo-2H-furan-2-yl) 4-nitrobenzoate (PubChem CID 4153101) has the molecular formula C17H11ClN2O6 and a molecular weight of 374.74 g/mol. Its IUPAC name is (3-anilino-4-chloro-5-oxo-2H-furan-2-yl) 4-nitrobenzoate.

Molecular Properties

Compound Name(3-anilino-4-chloro-5-oxo-2H-furan-2-yl) 4-nitrobenzoate
PubChem CID4153101
Molecular FormulaC17H11ClN2O6
Molecular Weight374.74 g/mol
Exact Mass374.03
IUPAC Name(3-anilino-4-chloro-5-oxo-2H-furan-2-yl) 4-nitrobenzoate
SMILESO=C1OC(OC(=O)c2ccc([N+](=O)[O-])cc2)C(Nc2ccccc2)=C1Cl
InChIInChI=1S/C17H11ClN2O6/c18-13-14(19-11-4-2-1-3-5-11)17(26-16(13)22)25-15(21)10-6-8-12(9-7-10)20(23)24/h1-9,17,19H
InChIKeyHUWFBAZUDSQEDH-UHFFFAOYSA-N
XLogP3.20
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.74
LogP ≤ 53.20
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

[(2R)-3-anilino-4-chloro-5-oxo-2H-furan-2-yl] 4-nitrobenzoate
CID 7225555
4-(4-nitroanilino)benzamide
CID 11265357
[(1R,3S)-3-methyl-2-oxo-3-phenylcyclohexyl] 4-nitrobenzoate
CID 10991812
[(2S,3S)-2-(4-nitrophenyl)-4-oxoazetidin-3-yl] benzoate
CID 15419481
[6-(hydroxymethyl)-5-oxo-6-phenyl-2H-pyran-2-yl] 4-nitrobenzoate
CID 101213168
[amino-(2-chlorophenyl)methylidene]-(4-nitrobenzoyl)oxyazanium
CID 5162152
[(1R,2R,5S)-5-methyl-1-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-nitrobenzoate
CID 101087693
2-phenylpropan-2-yl 4-nitrobenzoate
CID 4207354
3-anilino-4-chloro-1-(4-nitrophenyl)pyrrole-2,5-dione
CID 101041424
[(1R,4S)-7-bicyclo[2.2.1]hept-2-enyl] 4-nitrobenzoate
CID 139053549
[5-chloro-2-(4-nitroanilino)phenyl]-phenylmethanone
CID 3826701
4-nitro-N'-[(1R)-3-oxo-1H-2-benzofuran-1-yl]benzohydrazide
CID 5390607

Frequently Asked Questions

What is the IUPAC name of (3-anilino-4-chloro-5-oxo-2H-furan-2-yl) 4-nitrobenzoate?
The IUPAC name of (3-anilino-4-chloro-5-oxo-2H-furan-2-yl) 4-nitrobenzoate (CID 4153101) is (3-anilino-4-chloro-5-oxo-2H-furan-2-yl) 4-nitrobenzoate.
What is the SMILES notation for (3-anilino-4-chloro-5-oxo-2H-furan-2-yl) 4-nitrobenzoate?
The canonical SMILES for (3-anilino-4-chloro-5-oxo-2H-furan-2-yl) 4-nitrobenzoate is O=C1OC(OC(=O)c2ccc([N+](=O)[O-])cc2)C(Nc2ccccc2)=C1Cl.
What is the InChIKey of (3-anilino-4-chloro-5-oxo-2H-furan-2-yl) 4-nitrobenzoate?
The InChIKey is HUWFBAZUDSQEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2O6/c18-13-14(19-11-4-2-1-3-5-11)17(26-16(13)22)25-15(21)10-6-8-12(9-7-10)20(23)24/h1-9,17,19H.
What are the key properties of (3-anilino-4-chloro-5-oxo-2H-furan-2-yl) 4-nitrobenzoate?
(3-anilino-4-chloro-5-oxo-2H-furan-2-yl) 4-nitrobenzoate has a molecular weight of 374.74 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-anilino-4-chloro-5-oxo-2H-furan-2-yl) 4-nitrobenzoate is sourced from PubChem (CID 4153101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).