ethyl 4-[[5-(furan-2-yl)-3-oxocyclohexen-1-yl]amino]benzoate

C19H19NO4 — CID 2878114

IUPACethyl 4-[[5-(furan-2-yl)-3-oxocyclohexen-1-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC2=CC(=O)CC(c3ccco3)C2)cc1
InChIInChI=1S/C19H19NO4/c1-2-23-19(22)13-5-7-15(8-6-13)20-16-10-14(11-17(21)12-16)18-4-3-9-24-18/h3-9,12,14,20H,2,10-11H2,1H3
InChIKeyLYZKDCURNVNBDU-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.90
Rot. Bonds5

About ethyl 4-[[5-(furan-2-yl)-3-oxocyclohexen-1-yl]amino]benzoate

ethyl 4-[[5-(furan-2-yl)-3-oxocyclohexen-1-yl]amino]benzoate (PubChem CID 2878114) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is ethyl 4-[[5-(furan-2-yl)-3-oxocyclohexen-1-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[5-(furan-2-yl)-3-oxocyclohexen-1-yl]amino]benzoate
PubChem CID2878114
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Nameethyl 4-[[5-(furan-2-yl)-3-oxocyclohexen-1-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC2=CC(=O)CC(c3ccco3)C2)cc1
InChIInChI=1S/C19H19NO4/c1-2-23-19(22)13-5-7-15(8-6-13)20-16-10-14(11-17(21)12-16)18-4-3-9-24-18/h3-9,12,14,20H,2,10-11H2,1H3
InChIKeyLYZKDCURNVNBDU-UHFFFAOYSA-N
XLogP3.90
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(furan-2-yl)-3-oxocyclohexen-1-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[5-(furan-2-yl)-3-oxocyclohexen-1-yl]amino]benzoate (CID 2878114) is ethyl 4-[[5-(furan-2-yl)-3-oxocyclohexen-1-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[5-(furan-2-yl)-3-oxocyclohexen-1-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[5-(furan-2-yl)-3-oxocyclohexen-1-yl]amino]benzoate is CCOC(=O)c1ccc(NC2=CC(=O)CC(c3ccco3)C2)cc1.
What is the InChIKey of ethyl 4-[[5-(furan-2-yl)-3-oxocyclohexen-1-yl]amino]benzoate?
The InChIKey is LYZKDCURNVNBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-2-23-19(22)13-5-7-15(8-6-13)20-16-10-14(11-17(21)12-16)18-4-3-9-24-18/h3-9,12,14,20H,2,10-11H2,1H3.
What are the key properties of ethyl 4-[[5-(furan-2-yl)-3-oxocyclohexen-1-yl]amino]benzoate?
ethyl 4-[[5-(furan-2-yl)-3-oxocyclohexen-1-yl]amino]benzoate has a molecular weight of 325.36 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(furan-2-yl)-3-oxocyclohexen-1-yl]amino]benzoate is sourced from PubChem (CID 2878114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).