(E)-1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one

C39H35FN2O3 — CID 118931108

IUPAC(E)-1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1c(F)cccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CCC2(CC1)OCCO2
InChIInChI=1S/C39H35FN2O3/c40-35-18-10-17-34(33(35)19-20-37(43)29-21-23-38(24-22-29)44-25-26-45-38)36-27-42(28-41-36)39(30-11-4-1-5-12-30,31-13-6-2-7-14-31)32-15-8-3-9-16-32/h1-20,27-29H,21-26H2/b20-19+
InChIKeyBCMFMOGZKDZGGF-FMQUCBEESA-N
MW598.72 g/mol
LogP8.05
Rot. Bonds8

About (E)-1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one

(E)-1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one (PubChem CID 118931108) has the molecular formula C39H35FN2O3 and a molecular weight of 598.72 g/mol. Its IUPAC name is (E)-1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one
PubChem CID118931108
Molecular FormulaC39H35FN2O3
Molecular Weight598.72 g/mol
Exact Mass598.26
IUPAC Name(E)-1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1c(F)cccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CCC2(CC1)OCCO2
InChIInChI=1S/C39H35FN2O3/c40-35-18-10-17-34(33(35)19-20-37(43)29-21-23-38(24-22-29)44-25-26-45-38)36-27-42(28-41-36)39(30-11-4-1-5-12-30,31-13-6-2-7-14-31)32-15-8-3-9-16-32/h1-20,27-29H,21-26H2/b20-19+
InChIKeyBCMFMOGZKDZGGF-FMQUCBEESA-N
XLogP8.05
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.72
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one 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)-1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one (CID 118931108) is (E)-1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one is O=C(/C=C/c1c(F)cccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CCC2(CC1)OCCO2.
What is the InChIKey of (E)-1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one?
The InChIKey is BCMFMOGZKDZGGF-FMQUCBEESA-N. The full InChI is InChI=1S/C39H35FN2O3/c40-35-18-10-17-34(33(35)19-20-37(43)29-21-23-38(24-22-29)44-25-26-45-38)36-27-42(28-41-36)39(30-11-4-1-5-12-30,31-13-6-2-7-14-31)32-15-8-3-9-16-32/h1-20,27-29H,21-26H2/b20-19+.
What are the key properties of (E)-1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one?
(E)-1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one has a molecular weight of 598.72 g/mol, XLogP of 8.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 118931108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).