ethyl (5Z)-2-anilino-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-4-oxofuran-3-carboxylate

C21H19NO6 — CID 24501687

IUPACethyl (5Z)-2-anilino-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-4-oxofuran-3-carboxylate
SMILESCCOC(=O)C1=C(Nc2ccccc2)O/C(=C\c2ccc(OC)c(O)c2)C1=O
InChIInChI=1S/C21H19NO6/c1-3-27-21(25)18-19(24)17(12-13-9-10-16(26-2)15(23)11-13)28-20(18)22-14-7-5-4-6-8-14/h4-12,22-23H,3H2,1-2H3/b17-12-
InChIKeyBZEHOUWZMUUDQN-ATVHPVEESA-N
MW381.38 g/mol
LogP3.23
Rot. Bonds6

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

ethyl (5Z)-2-anilino-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-4-oxofuran-3-carboxylate (PubChem CID 24501687) has the molecular formula C21H19NO6 and a molecular weight of 381.38 g/mol. Its IUPAC name is ethyl (5Z)-2-anilino-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-4-oxofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-2-anilino-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-4-oxofuran-3-carboxylate
PubChem CID24501687
Molecular FormulaC21H19NO6
Molecular Weight381.38 g/mol
Exact Mass381.12
IUPAC Nameethyl (5Z)-2-anilino-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-4-oxofuran-3-carboxylate
SMILESCCOC(=O)C1=C(Nc2ccccc2)O/C(=C\c2ccc(OC)c(O)c2)C1=O
InChIInChI=1S/C21H19NO6/c1-3-27-21(25)18-19(24)17(12-13-9-10-16(26-2)15(23)11-13)28-20(18)22-14-7-5-4-6-8-14/h4-12,22-23H,3H2,1-2H3/b17-12-
InChIKeyBZEHOUWZMUUDQN-ATVHPVEESA-N
XLogP3.23
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-2-anilino-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-4-oxofuran-3-carboxylate?
The IUPAC name of ethyl (5Z)-2-anilino-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-4-oxofuran-3-carboxylate (CID 24501687) is ethyl (5Z)-2-anilino-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-4-oxofuran-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-2-anilino-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-4-oxofuran-3-carboxylate?
The canonical SMILES for ethyl (5Z)-2-anilino-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-4-oxofuran-3-carboxylate is CCOC(=O)C1=C(Nc2ccccc2)O/C(=C\c2ccc(OC)c(O)c2)C1=O.
What is the InChIKey of ethyl (5Z)-2-anilino-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-4-oxofuran-3-carboxylate?
The InChIKey is BZEHOUWZMUUDQN-ATVHPVEESA-N. The full InChI is InChI=1S/C21H19NO6/c1-3-27-21(25)18-19(24)17(12-13-9-10-16(26-2)15(23)11-13)28-20(18)22-14-7-5-4-6-8-14/h4-12,22-23H,3H2,1-2H3/b17-12-.
What are the key properties of ethyl (5Z)-2-anilino-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-4-oxofuran-3-carboxylate?
ethyl (5Z)-2-anilino-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-4-oxofuran-3-carboxylate has a molecular weight of 381.38 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-2-anilino-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-4-oxofuran-3-carboxylate is sourced from PubChem (CID 24501687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).