tert-butyl (E)-5-fluoro-4-[[4-[(6-oxo-1-propan-2-ylpyridazin-3-yl)methylsulfonyl]phenoxy]methyl]pent-4-enoate

C24H31FN2O6S — CID 160803357

IUPACtert-butyl (E)-5-fluoro-4-[[4-[(6-oxo-1-propan-2-ylpyridazin-3-yl)methylsulfonyl]phenoxy]methyl]pent-4-enoate
SMILESCC(C)n1nc(CS(=O)(=O)c2ccc(OC/C(=C/F)CCC(=O)OC(C)(C)C)cc2)ccc1=O
InChIInChI=1S/C24H31FN2O6S/c1-17(2)27-22(28)12-7-19(26-27)16-34(30,31)21-10-8-20(9-11-21)32-15-18(14-25)6-13-23(29)33-24(3,4)5/h7-12,14,17H,6,13,15-16H2,1-5H3/b18-14+
InChIKeyDCENMUGFPPYTKE-NBVRZTHBSA-N
MW494.59 g/mol
LogP4.15
Rot. Bonds10

About tert-butyl (E)-5-fluoro-4-[[4-[(6-oxo-1-propan-2-ylpyridazin-3-yl)methylsulfonyl]phenoxy]methyl]pent-4-enoate

tert-butyl (E)-5-fluoro-4-[[4-[(6-oxo-1-propan-2-ylpyridazin-3-yl)methylsulfonyl]phenoxy]methyl]pent-4-enoate (PubChem CID 160803357) has the molecular formula C24H31FN2O6S and a molecular weight of 494.59 g/mol. Its IUPAC name is tert-butyl (E)-5-fluoro-4-[[4-[(6-oxo-1-propan-2-ylpyridazin-3-yl)methylsulfonyl]phenoxy]methyl]pent-4-enoate.

Molecular Properties

Compound Nametert-butyl (E)-5-fluoro-4-[[4-[(6-oxo-1-propan-2-ylpyridazin-3-yl)methylsulfonyl]phenoxy]methyl]pent-4-enoate
PubChem CID160803357
Molecular FormulaC24H31FN2O6S
Molecular Weight494.59 g/mol
Exact Mass494.19
IUPAC Nametert-butyl (E)-5-fluoro-4-[[4-[(6-oxo-1-propan-2-ylpyridazin-3-yl)methylsulfonyl]phenoxy]methyl]pent-4-enoate
SMILESCC(C)n1nc(CS(=O)(=O)c2ccc(OC/C(=C/F)CCC(=O)OC(C)(C)C)cc2)ccc1=O
InChIInChI=1S/C24H31FN2O6S/c1-17(2)27-22(28)12-7-19(26-27)16-34(30,31)21-10-8-20(9-11-21)32-15-18(14-25)6-13-23(29)33-24(3,4)5/h7-12,14,17H,6,13,15-16H2,1-5H3/b18-14+
InChIKeyDCENMUGFPPYTKE-NBVRZTHBSA-N
XLogP4.15
TPSA104.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (E)-5-fluoro-4-[[4-[(6-oxo-1-propan-2-ylpyridazin-3-yl)methylsulfonyl]phenoxy]methyl]pent-4-enoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (E)-4-[[4-[2,2-dimethyl-3-[methyl(2-methylpropanoyl)amino]propyl]sulfonylphenoxy]methyl]-5-fluoropent-4-enoate
CID 161410788
tert-butyl (E)-5-fluoro-4-[[4-[(4-methyloxan-4-yl)methylsulfonyl]phenoxy]methyl]pent-4-enoate
CID 157271912
tert-butyl (E)-4-[[6-(diethylcarbamoyl)-3-pyridinyl]oxymethyl]-5-fluoropent-4-enoate
CID 159327454
1-(2,2-dimethylpropylsulfonyl)-4-[(2Z)-2-(fluoromethylidene)butoxy]benzene
CID 159986554
tert-butyl 5-fluoro-4-[[4-[(4-fluorophenyl)carbamoyl]phenoxy]methyl]pent-4-enoate
CID 158619679
5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N,N-diethylpyridine-2-carboxamide;tert-butyl (E)-4-[[6-(diethylcarbamoyl)-3-pyridinyl]oxymethyl]-5-fluoropent-4-enoate;hydrochloride
CID 159327453
tert-butyl (E)-5-fluoro-4-[(8-oxo-6,7-dihydro-5H-1,7-naphthyridin-3-yl)oxymethyl]pent-4-enoate
CID 157431598
tert-butyl N-[2-[[4-(dimethylsulfamoyl)phenoxy]methyl]-3-fluoroprop-2-enyl]carbamate
CID 123407065
4-[(2Z)-2-(fluoromethylidene)butoxy]-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 122497218
tert-butyl 5-(4-butoxyphenoxy)-4-oxopentanoate
CID 58498087
tert-butyl (E)-5-fluoro-4-[[2-(3-oxo-2,7-diazaspiro[4.5]decan-7-yl)pyrimidin-5-yl]oxymethyl]pent-4-enoate
CID 147594600
4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-ethylbenzenesulfonamide
CID 118117193

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-5-fluoro-4-[[4-[(6-oxo-1-propan-2-ylpyridazin-3-yl)methylsulfonyl]phenoxy]methyl]pent-4-enoate?
The IUPAC name of tert-butyl (E)-5-fluoro-4-[[4-[(6-oxo-1-propan-2-ylpyridazin-3-yl)methylsulfonyl]phenoxy]methyl]pent-4-enoate (CID 160803357) is tert-butyl (E)-5-fluoro-4-[[4-[(6-oxo-1-propan-2-ylpyridazin-3-yl)methylsulfonyl]phenoxy]methyl]pent-4-enoate.
What is the SMILES notation for tert-butyl (E)-5-fluoro-4-[[4-[(6-oxo-1-propan-2-ylpyridazin-3-yl)methylsulfonyl]phenoxy]methyl]pent-4-enoate?
The canonical SMILES for tert-butyl (E)-5-fluoro-4-[[4-[(6-oxo-1-propan-2-ylpyridazin-3-yl)methylsulfonyl]phenoxy]methyl]pent-4-enoate is CC(C)n1nc(CS(=O)(=O)c2ccc(OC/C(=C/F)CCC(=O)OC(C)(C)C)cc2)ccc1=O.
What is the InChIKey of tert-butyl (E)-5-fluoro-4-[[4-[(6-oxo-1-propan-2-ylpyridazin-3-yl)methylsulfonyl]phenoxy]methyl]pent-4-enoate?
The InChIKey is DCENMUGFPPYTKE-NBVRZTHBSA-N. The full InChI is InChI=1S/C24H31FN2O6S/c1-17(2)27-22(28)12-7-19(26-27)16-34(30,31)21-10-8-20(9-11-21)32-15-18(14-25)6-13-23(29)33-24(3,4)5/h7-12,14,17H,6,13,15-16H2,1-5H3/b18-14+.
What are the key properties of tert-butyl (E)-5-fluoro-4-[[4-[(6-oxo-1-propan-2-ylpyridazin-3-yl)methylsulfonyl]phenoxy]methyl]pent-4-enoate?
tert-butyl (E)-5-fluoro-4-[[4-[(6-oxo-1-propan-2-ylpyridazin-3-yl)methylsulfonyl]phenoxy]methyl]pent-4-enoate has a molecular weight of 494.59 g/mol, XLogP of 4.15, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-5-fluoro-4-[[4-[(6-oxo-1-propan-2-ylpyridazin-3-yl)methylsulfonyl]phenoxy]methyl]pent-4-enoate is sourced from PubChem (CID 160803357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).