I28

ethyl 5-hydroxy-4-[(4-methylpiperidin-1-yl)methyl]-2-phenyl-1-benzofuran-3-carboxylate

Created:	2014-01-17
Last modified:	2017-07-05

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1 entries where I28 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	56
Chiral Atom Count	0
Bond Count	59
Aromatic Bond Count	16

2D diagram of I28

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Chemical Component Summary
Name	ethyl 5-hydroxy-4-[(4-methylpiperidin-1-yl)methyl]-2-phenyl-1-benzofuran-3-carboxylate
Systematic Name (OpenEye OEToolkits)	ethyl 4-[(4-methylpiperidin-1-yl)methyl]-5-oxidanyl-2-phenyl-1-benzofuran-3-carboxylate
Formula	C₂₄ H₂₇ N O₄
Molecular Weight	393.475
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OCC)c1c3c(c(O)ccc3oc1c2ccccc2)CN4CCC(C)CC4
SMILES	CACTVS	3.385	CCOC(=O)c1c(oc2ccc(O)c(CN3CCC(C)CC3)c12)c4ccccc4
SMILES	OpenEye OEToolkits	1.7.6	CCOC(=O)c1c2c(ccc(c2CN3CCC(CC3)C)O)oc1c4ccccc4
Canonical SMILES	CACTVS	3.385	CCOC(=O)c1c(oc2ccc(O)c(CN3CCC(C)CC3)c12)c4ccccc4
Canonical SMILES	OpenEye OEToolkits	1.7.6	CCOC(=O)c1c2c(ccc(c2CN3CCC(CC3)C)O)oc1c4ccccc4
InChI	InChI	1.03	InChI=1S/C24H27NO4/c1-3-28-24(27)22-21-18(15-25-13-11-16(2)12-14-25)19(26)9-10-20(21)29-23(22)17-7-5-4-6-8-17/h4-10,16,26H,3,11-15H2,1-2H3
InChIKey	InChI	1.03	YDARBKORYFGQMH-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	2129850, 4921756
ChEMBL	CHEMBL4063356

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