2-[[4-[4-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]oxy]acetic acid

C25H34FNO6 — CID 146623640

IUPAC2-[[4-[4-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]oxy]acetic acid
SMILESCC(C)(C)OC(=O)NCC(=CF)COc1ccc(C23CCC(OCC(=O)O)(CC2)CC3)cc1
InChIInChI=1S/C25H34FNO6/c1-23(2,3)33-22(30)27-15-18(14-26)16-31-20-6-4-19(5-7-20)24-8-11-25(12-9-24,13-10-24)32-17-21(28)29/h4-7,14H,8-13,15-17H2,1-3H3,(H,27,30)(H,28,29)
InChIKeyWDIYCSGJLDJRKV-UHFFFAOYSA-N
MW463.55 g/mol
LogP4.89
Rot. Bonds9

About 2-[[4-[4-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]oxy]acetic acid

2-[[4-[4-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]oxy]acetic acid (PubChem CID 146623640) has the molecular formula C25H34FNO6 and a molecular weight of 463.55 g/mol. Its IUPAC name is 2-[[4-[4-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[4-[4-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]oxy]acetic acid
PubChem CID146623640
Molecular FormulaC25H34FNO6
Molecular Weight463.55 g/mol
Exact Mass463.24
IUPAC Name2-[[4-[4-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]oxy]acetic acid
SMILESCC(C)(C)OC(=O)NCC(=CF)COc1ccc(C23CCC(OCC(=O)O)(CC2)CC3)cc1
InChIInChI=1S/C25H34FNO6/c1-23(2,3)33-22(30)27-15-18(14-26)16-31-20-6-4-19(5-7-20)24-8-11-25(12-9-24,13-10-24)32-17-21(28)29/h4-7,14H,8-13,15-17H2,1-3H3,(H,27,30)(H,28,29)
InChIKeyWDIYCSGJLDJRKV-UHFFFAOYSA-N
XLogP4.89
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[4-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]oxy]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[3-fluoro-2-[[4-[5-(methylcarbamoyl)-1-bicyclo[3.2.2]nonanyl]phenoxy]methyl]prop-2-enyl]carbamate
CID 175366573
tert-butyl N-[(E)-3-fluoro-2-[[4-[4-(2-oxopropylcarbamoyl)-1-bicyclo[2.2.2]octanyl]phenoxy]methyl]prop-2-enyl]carbamate
CID 161226267
2-[[4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]oxy]acetic acid
CID 146623527
4-[(Z)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]benzoic acid
CID 146417752
4-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]benzoic acid
CID 153384791
tert-butyl N-[3-fluoro-2-[(4-phenylphenoxy)methyl]prop-2-enyl]carbamate
CID 160720200
tert-butyl N-[2-[(4-cyanophenoxy)methyl]-3-fluoroprop-2-enyl]carbamate
CID 175001507
tert-butyl N-[(E)-3-fluoro-2-[[4-[4-(methylcarbamoyl)-1-adamantyl]phenoxy]methyl]prop-2-enyl]carbamate
CID 146669902
tert-butyl N-[2-[[4-(dimethylsulfamoyl)phenoxy]methyl]-3-fluoroprop-2-enyl]carbamate
CID 123407065
tert-butyl N-[(E)-3-fluoro-2-[[4-[4-(oxan-4-ylcarbamoyl)-1-adamantyl]phenoxy]methyl]prop-2-enyl]carbamate
CID 146669914
[(Z)-3-fluoro-2-[[4-[4-(methylcarbamoyl)-1-bicyclo[2.2.1]heptanyl]phenoxy]methyl]prop-2-enyl]carbamic acid
CID 146623834
tert-butyl N-[3-fluoro-2-[[4-(1,3-thiazol-2-yl)phenoxy]methyl]prop-2-enyl]carbamate
CID 159996845

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]oxy]acetic acid?
The IUPAC name of 2-[[4-[4-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]oxy]acetic acid (CID 146623640) is 2-[[4-[4-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]oxy]acetic acid.
What is the SMILES notation for 2-[[4-[4-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]oxy]acetic acid?
The canonical SMILES for 2-[[4-[4-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]oxy]acetic acid is CC(C)(C)OC(=O)NCC(=CF)COc1ccc(C23CCC(OCC(=O)O)(CC2)CC3)cc1.
What is the InChIKey of 2-[[4-[4-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]oxy]acetic acid?
The InChIKey is WDIYCSGJLDJRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FNO6/c1-23(2,3)33-22(30)27-15-18(14-26)16-31-20-6-4-19(5-7-20)24-8-11-25(12-9-24,13-10-24)32-17-21(28)29/h4-7,14H,8-13,15-17H2,1-3H3,(H,27,30)(H,28,29).
What are the key properties of 2-[[4-[4-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]oxy]acetic acid?
2-[[4-[4-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]oxy]acetic acid has a molecular weight of 463.55 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]oxy]acetic acid is sourced from PubChem (CID 146623640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).