ethyl (E)-2,4-diphenyl-4-(2,2,6,6-tetramethylpiperidin-1-yl)oxybut-2-enoate

C27H35NO3 — CID 166436599

IUPACethyl (E)-2,4-diphenyl-4-(2,2,6,6-tetramethylpiperidin-1-yl)oxybut-2-enoate
SMILESCCOC(=O)/C(=C/C(ON1C(C)(C)CCCC1(C)C)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H35NO3/c1-6-30-25(29)23(21-14-9-7-10-15-21)20-24(22-16-11-8-12-17-22)31-28-26(2,3)18-13-19-27(28,4)5/h7-12,14-17,20,24H,6,13,18-19H2,1-5H3/b23-20+
InChIKeyCWBKOCVBLABLMX-BSYVCWPDSA-N
MW421.58 g/mol
LogP6.35
Rot. Bonds7

About ethyl (E)-2,4-diphenyl-4-(2,2,6,6-tetramethylpiperidin-1-yl)oxybut-2-enoate

ethyl (E)-2,4-diphenyl-4-(2,2,6,6-tetramethylpiperidin-1-yl)oxybut-2-enoate (PubChem CID 166436599) has the molecular formula C27H35NO3 and a molecular weight of 421.58 g/mol. Its IUPAC name is ethyl (E)-2,4-diphenyl-4-(2,2,6,6-tetramethylpiperidin-1-yl)oxybut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2,4-diphenyl-4-(2,2,6,6-tetramethylpiperidin-1-yl)oxybut-2-enoate
PubChem CID166436599
Molecular FormulaC27H35NO3
Molecular Weight421.58 g/mol
Exact Mass421.26
IUPAC Nameethyl (E)-2,4-diphenyl-4-(2,2,6,6-tetramethylpiperidin-1-yl)oxybut-2-enoate
SMILESCCOC(=O)/C(=C/C(ON1C(C)(C)CCCC1(C)C)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H35NO3/c1-6-30-25(29)23(21-14-9-7-10-15-21)20-24(22-16-11-8-12-17-22)31-28-26(2,3)18-13-19-27(28,4)5/h7-12,14-17,20,24H,6,13,18-19H2,1-5H3/b23-20+
InChIKeyCWBKOCVBLABLMX-BSYVCWPDSA-N
XLogP6.35
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.58
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2,4-diphenyl-4-(2,2,6,6-tetramethylpiperidin-1-yl)oxybut-2-enoate?
The IUPAC name of ethyl (E)-2,4-diphenyl-4-(2,2,6,6-tetramethylpiperidin-1-yl)oxybut-2-enoate (CID 166436599) is ethyl (E)-2,4-diphenyl-4-(2,2,6,6-tetramethylpiperidin-1-yl)oxybut-2-enoate.
What is the SMILES notation for ethyl (E)-2,4-diphenyl-4-(2,2,6,6-tetramethylpiperidin-1-yl)oxybut-2-enoate?
The canonical SMILES for ethyl (E)-2,4-diphenyl-4-(2,2,6,6-tetramethylpiperidin-1-yl)oxybut-2-enoate is CCOC(=O)/C(=C/C(ON1C(C)(C)CCCC1(C)C)c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (E)-2,4-diphenyl-4-(2,2,6,6-tetramethylpiperidin-1-yl)oxybut-2-enoate?
The InChIKey is CWBKOCVBLABLMX-BSYVCWPDSA-N. The full InChI is InChI=1S/C27H35NO3/c1-6-30-25(29)23(21-14-9-7-10-15-21)20-24(22-16-11-8-12-17-22)31-28-26(2,3)18-13-19-27(28,4)5/h7-12,14-17,20,24H,6,13,18-19H2,1-5H3/b23-20+.
What are the key properties of ethyl (E)-2,4-diphenyl-4-(2,2,6,6-tetramethylpiperidin-1-yl)oxybut-2-enoate?
ethyl (E)-2,4-diphenyl-4-(2,2,6,6-tetramethylpiperidin-1-yl)oxybut-2-enoate has a molecular weight of 421.58 g/mol, XLogP of 6.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2,4-diphenyl-4-(2,2,6,6-tetramethylpiperidin-1-yl)oxybut-2-enoate is sourced from PubChem (CID 166436599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).