(E)-3-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]prop-2-enenitrile

C17H18FNO2 — CID 59030661

IUPAC(E)-3-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]prop-2-enenitrile
SMILESN#C/C=C/C1(c2ccc(F)cc2)CCC2(CC1)OCCO2
InChIInChI=1S/C17H18FNO2/c18-15-4-2-14(3-5-15)16(6-1-11-19)7-9-17(10-8-16)20-12-13-21-17/h1-6H,7-10,12-13H2/b6-1+
InChIKeyNIHLLBKIZBVUPT-LZCJLJQNSA-N
MW287.33 g/mol
LogP3.46
Rot. Bonds2

About (E)-3-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]prop-2-enenitrile

(E)-3-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]prop-2-enenitrile (PubChem CID 59030661) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is (E)-3-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]prop-2-enenitrile
PubChem CID59030661
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC Name(E)-3-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]prop-2-enenitrile
SMILESN#C/C=C/C1(c2ccc(F)cc2)CCC2(CC1)OCCO2
InChIInChI=1S/C17H18FNO2/c18-15-4-2-14(3-5-15)16(6-1-11-19)7-9-17(10-8-16)20-12-13-21-17/h1-6H,7-10,12-13H2/b6-1+
InChIKeyNIHLLBKIZBVUPT-LZCJLJQNSA-N
XLogP3.46
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]prop-2-enenitrile?
The IUPAC name of (E)-3-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]prop-2-enenitrile (CID 59030661) is (E)-3-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]prop-2-enenitrile is N#C/C=C/C1(c2ccc(F)cc2)CCC2(CC1)OCCO2.
What is the InChIKey of (E)-3-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]prop-2-enenitrile?
The InChIKey is NIHLLBKIZBVUPT-LZCJLJQNSA-N. The full InChI is InChI=1S/C17H18FNO2/c18-15-4-2-14(3-5-15)16(6-1-11-19)7-9-17(10-8-16)20-12-13-21-17/h1-6H,7-10,12-13H2/b6-1+.
What are the key properties of (E)-3-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]prop-2-enenitrile?
(E)-3-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]prop-2-enenitrile has a molecular weight of 287.33 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]prop-2-enenitrile is sourced from PubChem (CID 59030661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).