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

C21H19NO5 — CID 142342702

IUPACethyl 2-anilino-5-[(4-hydroxy-3-methylphenyl)methylidene]-4-oxofuran-3-carboxylate
SMILESCCOC(=O)C1=C(Nc2ccccc2)OC(=Cc2ccc(O)c(C)c2)C1=O
InChIInChI=1S/C21H19NO5/c1-3-26-21(25)18-19(24)17(12-14-9-10-16(23)13(2)11-14)27-20(18)22-15-7-5-4-6-8-15/h4-12,22-23H,3H2,1-2H3
InChIKeyMSOUNSXAWUDQRX-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.53
Rot. Bonds5

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

ethyl 2-anilino-5-[(4-hydroxy-3-methylphenyl)methylidene]-4-oxofuran-3-carboxylate (PubChem CID 142342702) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is ethyl 2-anilino-5-[(4-hydroxy-3-methylphenyl)methylidene]-4-oxofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-anilino-5-[(4-hydroxy-3-methylphenyl)methylidene]-4-oxofuran-3-carboxylate
PubChem CID142342702
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Nameethyl 2-anilino-5-[(4-hydroxy-3-methylphenyl)methylidene]-4-oxofuran-3-carboxylate
SMILESCCOC(=O)C1=C(Nc2ccccc2)OC(=Cc2ccc(O)c(C)c2)C1=O
InChIInChI=1S/C21H19NO5/c1-3-26-21(25)18-19(24)17(12-14-9-10-16(23)13(2)11-14)27-20(18)22-15-7-5-4-6-8-15/h4-12,22-23H,3H2,1-2H3
InChIKeyMSOUNSXAWUDQRX-UHFFFAOYSA-N
XLogP3.53
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

ethyl (5Z)-2-anilino-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-4-oxofuran-3-carboxylate
CID 24501687
ethyl (5Z)-2-anilino-5-[[4-(methylamino)-3-nitrophenyl]methylidene]-4-oxofuran-3-carboxylate
CID 24501700
ethyl (5Z)-2-anilino-5-[(1-methylpyrazol-4-yl)methylidene]-4-oxofuran-3-carboxylate
CID 18141918
ethyl (5Z)-2-anilino-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4-oxofuran-3-carboxylate
CID 24501689
ethyl (5Z)-2-anilino-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-4-oxofuran-3-carboxylate
CID 24501688
ethyl (5Z)-2-anilino-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-4-oxofuran-3-carboxylate
CID 18092715
ethyl (5E)-2-anilino-5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-4-oxofuran-3-carboxylate
CID 47011793
ethyl (5Z)-2-(benzylamino)-5-benzylidene-4-oxofuran-3-carboxylate
CID 177395555
ethyl (5Z)-2-anilino-5-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylidene]-4-oxofuran-3-carboxylate
CID 18277609
ethyl (5Z)-2-anilino-5-[(2-morpholin-4-ylquinolin-3-yl)methylidene]-4-oxofuran-3-carboxylate
CID 24501701
ethyl (5E)-2-anilino-5-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-4-oxofuran-3-carboxylate
CID 45119619
ethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(4-hydroxy-3-methylphenyl)methylidene]thiophene-3-carboxylate
CID 171136105

Frequently Asked Questions

What is the IUPAC name of ethyl 2-anilino-5-[(4-hydroxy-3-methylphenyl)methylidene]-4-oxofuran-3-carboxylate?
The IUPAC name of ethyl 2-anilino-5-[(4-hydroxy-3-methylphenyl)methylidene]-4-oxofuran-3-carboxylate (CID 142342702) is ethyl 2-anilino-5-[(4-hydroxy-3-methylphenyl)methylidene]-4-oxofuran-3-carboxylate.
What is the SMILES notation for ethyl 2-anilino-5-[(4-hydroxy-3-methylphenyl)methylidene]-4-oxofuran-3-carboxylate?
The canonical SMILES for ethyl 2-anilino-5-[(4-hydroxy-3-methylphenyl)methylidene]-4-oxofuran-3-carboxylate is CCOC(=O)C1=C(Nc2ccccc2)OC(=Cc2ccc(O)c(C)c2)C1=O.
What is the InChIKey of ethyl 2-anilino-5-[(4-hydroxy-3-methylphenyl)methylidene]-4-oxofuran-3-carboxylate?
The InChIKey is MSOUNSXAWUDQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5/c1-3-26-21(25)18-19(24)17(12-14-9-10-16(23)13(2)11-14)27-20(18)22-15-7-5-4-6-8-15/h4-12,22-23H,3H2,1-2H3.
What are the key properties of ethyl 2-anilino-5-[(4-hydroxy-3-methylphenyl)methylidene]-4-oxofuran-3-carboxylate?
ethyl 2-anilino-5-[(4-hydroxy-3-methylphenyl)methylidene]-4-oxofuran-3-carboxylate has a molecular weight of 365.39 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-anilino-5-[(4-hydroxy-3-methylphenyl)methylidene]-4-oxofuran-3-carboxylate is sourced from PubChem (CID 142342702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).