[2-fluoro-3-[4-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]oxypiperidin-1-yl]phenyl]methanol

C18H23FN2O2 — CID 126512848

IUPAC[2-fluoro-3-[4-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]oxypiperidin-1-yl]phenyl]methanol
SMILESC=N/C=C\C=C(/C)OC1CCN(c2cccc(CO)c2F)CC1
InChIInChI=1S/C18H23FN2O2/c1-14(5-4-10-20-2)23-16-8-11-21(12-9-16)17-7-3-6-15(13-22)18(17)19/h3-7,10,16,22H,2,8-9,11-13H2,1H3/b10-4-,14-5+
InChIKeySLDHLWDVIHTYBR-SENWVQMDSA-N
MW318.39 g/mol
LogP3.42
Rot. Bonds6

About [2-fluoro-3-[4-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]oxypiperidin-1-yl]phenyl]methanol

[2-fluoro-3-[4-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]oxypiperidin-1-yl]phenyl]methanol (PubChem CID 126512848) has the molecular formula C18H23FN2O2 and a molecular weight of 318.39 g/mol. Its IUPAC name is [2-fluoro-3-[4-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]oxypiperidin-1-yl]phenyl]methanol.

Molecular Properties

Compound Name[2-fluoro-3-[4-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]oxypiperidin-1-yl]phenyl]methanol
PubChem CID126512848
Molecular FormulaC18H23FN2O2
Molecular Weight318.39 g/mol
Exact Mass318.17
IUPAC Name[2-fluoro-3-[4-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]oxypiperidin-1-yl]phenyl]methanol
SMILESC=N/C=C\C=C(/C)OC1CCN(c2cccc(CO)c2F)CC1
InChIInChI=1S/C18H23FN2O2/c1-14(5-4-10-20-2)23-16-8-11-21(12-9-16)17-7-3-6-15(13-22)18(17)19/h3-7,10,16,22H,2,8-9,11-13H2,1H3/b10-4-,14-5+
InChIKeySLDHLWDVIHTYBR-SENWVQMDSA-N
XLogP3.42
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-[4-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]oxypiperidin-1-yl]phenyl]methanol?
The IUPAC name of [2-fluoro-3-[4-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]oxypiperidin-1-yl]phenyl]methanol (CID 126512848) is [2-fluoro-3-[4-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]oxypiperidin-1-yl]phenyl]methanol.
What is the SMILES notation for [2-fluoro-3-[4-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]oxypiperidin-1-yl]phenyl]methanol?
The canonical SMILES for [2-fluoro-3-[4-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]oxypiperidin-1-yl]phenyl]methanol is C=N/C=C\C=C(/C)OC1CCN(c2cccc(CO)c2F)CC1.
What is the InChIKey of [2-fluoro-3-[4-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]oxypiperidin-1-yl]phenyl]methanol?
The InChIKey is SLDHLWDVIHTYBR-SENWVQMDSA-N. The full InChI is InChI=1S/C18H23FN2O2/c1-14(5-4-10-20-2)23-16-8-11-21(12-9-16)17-7-3-6-15(13-22)18(17)19/h3-7,10,16,22H,2,8-9,11-13H2,1H3/b10-4-,14-5+.
What are the key properties of [2-fluoro-3-[4-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]oxypiperidin-1-yl]phenyl]methanol?
[2-fluoro-3-[4-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]oxypiperidin-1-yl]phenyl]methanol has a molecular weight of 318.39 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-[4-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]oxypiperidin-1-yl]phenyl]methanol is sourced from PubChem (CID 126512848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).