ethyl (5Z)-2-anilino-5-[[4-(methylamino)-3-nitrophenyl]methylidene]-4-oxofuran-3-carboxylate

C21H19N3O6 — CID 24501700

IUPACethyl (5Z)-2-anilino-5-[[4-(methylamino)-3-nitrophenyl]methylidene]-4-oxofuran-3-carboxylate
SMILESCCOC(=O)C1=C(Nc2ccccc2)O/C(=C\c2ccc(NC)c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C21H19N3O6/c1-3-29-21(26)18-19(25)17(30-20(18)23-14-7-5-4-6-8-14)12-13-9-10-15(22-2)16(11-13)24(27)28/h4-12,22-23H,3H2,1-2H3/b17-12-
InChIKeyNHXGNFXAVSRYFT-ATVHPVEESA-N
MW409.40 g/mol
LogP3.46
Rot. Bonds7

About ethyl (5Z)-2-anilino-5-[[4-(methylamino)-3-nitrophenyl]methylidene]-4-oxofuran-3-carboxylate

ethyl (5Z)-2-anilino-5-[[4-(methylamino)-3-nitrophenyl]methylidene]-4-oxofuran-3-carboxylate (PubChem CID 24501700) has the molecular formula C21H19N3O6 and a molecular weight of 409.40 g/mol. Its IUPAC name is ethyl (5Z)-2-anilino-5-[[4-(methylamino)-3-nitrophenyl]methylidene]-4-oxofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-2-anilino-5-[[4-(methylamino)-3-nitrophenyl]methylidene]-4-oxofuran-3-carboxylate
PubChem CID24501700
Molecular FormulaC21H19N3O6
Molecular Weight409.40 g/mol
Exact Mass409.13
IUPAC Nameethyl (5Z)-2-anilino-5-[[4-(methylamino)-3-nitrophenyl]methylidene]-4-oxofuran-3-carboxylate
SMILESCCOC(=O)C1=C(Nc2ccccc2)O/C(=C\c2ccc(NC)c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C21H19N3O6/c1-3-29-21(26)18-19(25)17(30-20(18)23-14-7-5-4-6-8-14)12-13-9-10-15(22-2)16(11-13)24(27)28/h4-12,22-23H,3H2,1-2H3/b17-12-
InChIKeyNHXGNFXAVSRYFT-ATVHPVEESA-N
XLogP3.46
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-2-anilino-5-[[4-(methylamino)-3-nitrophenyl]methylidene]-4-oxofuran-3-carboxylate?
The IUPAC name of ethyl (5Z)-2-anilino-5-[[4-(methylamino)-3-nitrophenyl]methylidene]-4-oxofuran-3-carboxylate (CID 24501700) is ethyl (5Z)-2-anilino-5-[[4-(methylamino)-3-nitrophenyl]methylidene]-4-oxofuran-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-2-anilino-5-[[4-(methylamino)-3-nitrophenyl]methylidene]-4-oxofuran-3-carboxylate?
The canonical SMILES for ethyl (5Z)-2-anilino-5-[[4-(methylamino)-3-nitrophenyl]methylidene]-4-oxofuran-3-carboxylate is CCOC(=O)C1=C(Nc2ccccc2)O/C(=C\c2ccc(NC)c([N+](=O)[O-])c2)C1=O.
What is the InChIKey of ethyl (5Z)-2-anilino-5-[[4-(methylamino)-3-nitrophenyl]methylidene]-4-oxofuran-3-carboxylate?
The InChIKey is NHXGNFXAVSRYFT-ATVHPVEESA-N. The full InChI is InChI=1S/C21H19N3O6/c1-3-29-21(26)18-19(25)17(30-20(18)23-14-7-5-4-6-8-14)12-13-9-10-15(22-2)16(11-13)24(27)28/h4-12,22-23H,3H2,1-2H3/b17-12-.
What are the key properties of ethyl (5Z)-2-anilino-5-[[4-(methylamino)-3-nitrophenyl]methylidene]-4-oxofuran-3-carboxylate?
ethyl (5Z)-2-anilino-5-[[4-(methylamino)-3-nitrophenyl]methylidene]-4-oxofuran-3-carboxylate has a molecular weight of 409.40 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-2-anilino-5-[[4-(methylamino)-3-nitrophenyl]methylidene]-4-oxofuran-3-carboxylate is sourced from PubChem (CID 24501700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).