ethyl 2-[[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]methylidene]pent-4-ynoate

C28H31F2NO3 — CID 54402672

IUPACethyl 2-[[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]methylidene]pent-4-ynoate
SMILESC#CCC(=CC1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)OCC
InChIInChI=1S/C28H31F2NO3/c1-3-5-24(28(32)33-4-2)20-21-14-16-31(17-15-21)18-19-34-27(22-6-10-25(29)11-7-22)23-8-12-26(30)13-9-23/h1,6-13,20-21,27H,4-5,14-19H2,2H3
InChIKeyVONSEVGFHKJASF-UHFFFAOYSA-N
MW467.56 g/mol
LogP5.30
Rot. Bonds10

About ethyl 2-[[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]methylidene]pent-4-ynoate

ethyl 2-[[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]methylidene]pent-4-ynoate (PubChem CID 54402672) has the molecular formula C28H31F2NO3 and a molecular weight of 467.56 g/mol. Its IUPAC name is ethyl 2-[[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]methylidene]pent-4-ynoate.

Molecular Properties

Compound Nameethyl 2-[[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]methylidene]pent-4-ynoate
PubChem CID54402672
Molecular FormulaC28H31F2NO3
Molecular Weight467.56 g/mol
Exact Mass467.23
IUPAC Nameethyl 2-[[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]methylidene]pent-4-ynoate
SMILESC#CCC(=CC1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)OCC
InChIInChI=1S/C28H31F2NO3/c1-3-5-24(28(32)33-4-2)20-21-14-16-31(17-15-21)18-19-34-27(22-6-10-25(29)11-7-22)23-8-12-26(30)13-9-23/h1,6-13,20-21,27H,4-5,14-19H2,2H3
InChIKeyVONSEVGFHKJASF-UHFFFAOYSA-N
XLogP5.30
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.56
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]methylidene]pent-4-ynoate?
The IUPAC name of ethyl 2-[[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]methylidene]pent-4-ynoate (CID 54402672) is ethyl 2-[[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]methylidene]pent-4-ynoate.
What is the SMILES notation for ethyl 2-[[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]methylidene]pent-4-ynoate?
The canonical SMILES for ethyl 2-[[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]methylidene]pent-4-ynoate is C#CCC(=CC1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)OCC.
What is the InChIKey of ethyl 2-[[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]methylidene]pent-4-ynoate?
The InChIKey is VONSEVGFHKJASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2NO3/c1-3-5-24(28(32)33-4-2)20-21-14-16-31(17-15-21)18-19-34-27(22-6-10-25(29)11-7-22)23-8-12-26(30)13-9-23/h1,6-13,20-21,27H,4-5,14-19H2,2H3.
What are the key properties of ethyl 2-[[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]methylidene]pent-4-ynoate?
ethyl 2-[[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]methylidene]pent-4-ynoate has a molecular weight of 467.56 g/mol, XLogP of 5.30, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]methylidene]pent-4-ynoate is sourced from PubChem (CID 54402672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).