ethyl 4-[[4-(furan-2-yl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]benzoate

C20H19NO5 — CID 135435898

IUPACethyl 4-[[4-(furan-2-yl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]benzoate
SMILESCCOC(=O)c1ccc(/N=C/C2=C(O)CC(c3ccco3)CC2=O)cc1
InChIInChI=1S/C20H19NO5/c1-2-25-20(24)13-5-7-15(8-6-13)21-12-16-17(22)10-14(11-18(16)23)19-4-3-9-26-19/h3-9,12,14,22H,2,10-11H2,1H3/b21-12+
InChIKeyOKYIUBPVHYLKNQ-CIAFOILYSA-N
MW353.37 g/mol
LogP4.12
Rot. Bonds5

About ethyl 4-[[4-(furan-2-yl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]benzoate

ethyl 4-[[4-(furan-2-yl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]benzoate (PubChem CID 135435898) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is ethyl 4-[[4-(furan-2-yl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(furan-2-yl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]benzoate
PubChem CID135435898
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Nameethyl 4-[[4-(furan-2-yl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]benzoate
SMILESCCOC(=O)c1ccc(/N=C/C2=C(O)CC(c3ccco3)CC2=O)cc1
InChIInChI=1S/C20H19NO5/c1-2-25-20(24)13-5-7-15(8-6-13)21-12-16-17(22)10-14(11-18(16)23)19-4-3-9-26-19/h3-9,12,14,22H,2,10-11H2,1H3/b21-12+
InChIKeyOKYIUBPVHYLKNQ-CIAFOILYSA-N
XLogP4.12
TPSA89.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl 4-[[4-(furan-2-yl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(furan-2-yl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]benzoate?
The IUPAC name of ethyl 4-[[4-(furan-2-yl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]benzoate (CID 135435898) is ethyl 4-[[4-(furan-2-yl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]benzoate.
What is the SMILES notation for ethyl 4-[[4-(furan-2-yl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]benzoate?
The canonical SMILES for ethyl 4-[[4-(furan-2-yl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]benzoate is CCOC(=O)c1ccc(/N=C/C2=C(O)CC(c3ccco3)CC2=O)cc1.
What is the InChIKey of ethyl 4-[[4-(furan-2-yl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]benzoate?
The InChIKey is OKYIUBPVHYLKNQ-CIAFOILYSA-N. The full InChI is InChI=1S/C20H19NO5/c1-2-25-20(24)13-5-7-15(8-6-13)21-12-16-17(22)10-14(11-18(16)23)19-4-3-9-26-19/h3-9,12,14,22H,2,10-11H2,1H3/b21-12+.
What are the key properties of ethyl 4-[[4-(furan-2-yl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]benzoate?
ethyl 4-[[4-(furan-2-yl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]benzoate has a molecular weight of 353.37 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(furan-2-yl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]benzoate is sourced from PubChem (CID 135435898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).