tert-butyl 4-[[4-[(3Z,5E)-7-chloro-5-fluoro-2-methylidenehepta-3,5-dienoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate

C28H36ClF2NO3 — CID 118120674

IUPACtert-butyl 4-[[4-[(3Z,5E)-7-chloro-5-fluoro-2-methylidenehepta-3,5-dienoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate
SMILESC=C(/C=C\C(F)=C/CCl)COC1CCN(Cc2cc(F)c(C(=O)OC(C)(C)C)cc2C2CC2)CC1
InChIInChI=1S/C28H36ClF2NO3/c1-19(5-8-22(30)9-12-29)18-34-23-10-13-32(14-11-23)17-21-15-26(31)25(16-24(21)20-6-7-20)27(33)35-28(2,3)4/h5,8-9,15-16,20,23H,1,6-7,10-14,17-18H2,2-4H3/b8-5-,22-9+
InChIKeyHVKYUZRXZNGDNG-XUUSRBPNSA-N
MW508.05 g/mol
LogP6.84
Rot. Bonds10

About tert-butyl 4-[[4-[(3Z,5E)-7-chloro-5-fluoro-2-methylidenehepta-3,5-dienoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate

tert-butyl 4-[[4-[(3Z,5E)-7-chloro-5-fluoro-2-methylidenehepta-3,5-dienoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate (PubChem CID 118120674) has the molecular formula C28H36ClF2NO3 and a molecular weight of 508.05 g/mol. Its IUPAC name is tert-butyl 4-[[4-[(3Z,5E)-7-chloro-5-fluoro-2-methylidenehepta-3,5-dienoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[(3Z,5E)-7-chloro-5-fluoro-2-methylidenehepta-3,5-dienoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate
PubChem CID118120674
Molecular FormulaC28H36ClF2NO3
Molecular Weight508.05 g/mol
Exact Mass507.24
IUPAC Nametert-butyl 4-[[4-[(3Z,5E)-7-chloro-5-fluoro-2-methylidenehepta-3,5-dienoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate
SMILESC=C(/C=C\C(F)=C/CCl)COC1CCN(Cc2cc(F)c(C(=O)OC(C)(C)C)cc2C2CC2)CC1
InChIInChI=1S/C28H36ClF2NO3/c1-19(5-8-22(30)9-12-29)18-34-23-10-13-32(14-11-23)17-21-15-26(31)25(16-24(21)20-6-7-20)27(33)35-28(2,3)4/h5,8-9,15-16,20,23H,1,6-7,10-14,17-18H2,2-4H3/b8-5-,22-9+
InChIKeyHVKYUZRXZNGDNG-XUUSRBPNSA-N
XLogP6.84
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.05
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[4-[(3Z,5E)-7-chloro-5-fluoro-2-methylidenehepta-3,5-dienoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 5-cyclopropyl-4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzoate
CID 118110666
tert-butyl 4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate
CID 118120583
benzyl 4-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]piperazine-1-carboxylate
CID 144850828
tert-butyl 5-cyclopropyl-4-[[(3R)-4-[1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzoate
CID 146461988
tert-butyl 5-cyclopropyl-2-fluoro-4-[(3-methylsulfonyloxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]benzoate
CID 140765532
tert-butyl 4-[(3R)-1-benzylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate
CID 118120671
5-cyclopropyl-2-fluoro-4-[[4-(4-fluorophenoxy)piperidin-1-yl]methyl]benzamide
CID 118120359
4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid
CID 118120756
5-cyclopropyl-2-fluoro-4-[[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 174984705
[[5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methoxy]piperidin-1-yl]methyl]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate
CID 141450956
5-cyclopropyl-2-fluoro-4-[[4-(4-fluorophenoxy)piperidin-1-yl]methyl]-N-oxobenzamide
CID 144850175
5-cyclopropyl-4-[[4-(3,5-dichlorophenoxy)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzoic acid
CID 146462015

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[(3Z,5E)-7-chloro-5-fluoro-2-methylidenehepta-3,5-dienoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate?
The IUPAC name of tert-butyl 4-[[4-[(3Z,5E)-7-chloro-5-fluoro-2-methylidenehepta-3,5-dienoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate (CID 118120674) is tert-butyl 4-[[4-[(3Z,5E)-7-chloro-5-fluoro-2-methylidenehepta-3,5-dienoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate.
What is the SMILES notation for tert-butyl 4-[[4-[(3Z,5E)-7-chloro-5-fluoro-2-methylidenehepta-3,5-dienoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate?
The canonical SMILES for tert-butyl 4-[[4-[(3Z,5E)-7-chloro-5-fluoro-2-methylidenehepta-3,5-dienoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate is C=C(/C=C\C(F)=C/CCl)COC1CCN(Cc2cc(F)c(C(=O)OC(C)(C)C)cc2C2CC2)CC1.
What is the InChIKey of tert-butyl 4-[[4-[(3Z,5E)-7-chloro-5-fluoro-2-methylidenehepta-3,5-dienoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate?
The InChIKey is HVKYUZRXZNGDNG-XUUSRBPNSA-N. The full InChI is InChI=1S/C28H36ClF2NO3/c1-19(5-8-22(30)9-12-29)18-34-23-10-13-32(14-11-23)17-21-15-26(31)25(16-24(21)20-6-7-20)27(33)35-28(2,3)4/h5,8-9,15-16,20,23H,1,6-7,10-14,17-18H2,2-4H3/b8-5-,22-9+.
What are the key properties of tert-butyl 4-[[4-[(3Z,5E)-7-chloro-5-fluoro-2-methylidenehepta-3,5-dienoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate?
tert-butyl 4-[[4-[(3Z,5E)-7-chloro-5-fluoro-2-methylidenehepta-3,5-dienoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate has a molecular weight of 508.05 g/mol, XLogP of 6.84, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[(3Z,5E)-7-chloro-5-fluoro-2-methylidenehepta-3,5-dienoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate is sourced from PubChem (CID 118120674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).