[2-ethyl-5-[[2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]methoxy]phenyl] methanesulfonate

C21H21NO5S — CID 142642853

IUPAC[2-ethyl-5-[[2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]methoxy]phenyl] methanesulfonate
SMILESCCc1ccc(OCc2coc(/C=C/c3ccccc3)n2)cc1OS(C)(=O)=O
InChIInChI=1S/C21H21NO5S/c1-3-17-10-11-19(13-20(17)27-28(2,23)24)25-14-18-15-26-21(22-18)12-9-16-7-5-4-6-8-16/h4-13,15H,3,14H2,1-2H3/b12-9+
InChIKeyWTVWMFRNHWUVHM-FMIVXFBMSA-N
MW399.47 g/mol
LogP4.32
Rot. Bonds8

About [2-ethyl-5-[[2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]methoxy]phenyl] methanesulfonate

[2-ethyl-5-[[2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]methoxy]phenyl] methanesulfonate (PubChem CID 142642853) has the molecular formula C21H21NO5S and a molecular weight of 399.47 g/mol. Its IUPAC name is [2-ethyl-5-[[2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]methoxy]phenyl] methanesulfonate.

Molecular Properties

Compound Name[2-ethyl-5-[[2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]methoxy]phenyl] methanesulfonate
PubChem CID142642853
Molecular FormulaC21H21NO5S
Molecular Weight399.47 g/mol
Exact Mass399.11
IUPAC Name[2-ethyl-5-[[2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]methoxy]phenyl] methanesulfonate
SMILESCCc1ccc(OCc2coc(/C=C/c3ccccc3)n2)cc1OS(C)(=O)=O
InChIInChI=1S/C21H21NO5S/c1-3-17-10-11-19(13-20(17)27-28(2,23)24)25-14-18-15-26-21(22-18)12-9-16-7-5-4-6-8-16/h4-13,15H,3,14H2,1-2H3/b12-9+
InChIKeyWTVWMFRNHWUVHM-FMIVXFBMSA-N
XLogP4.32
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-2-phenylethenyl]-4-[(4-propylphenoxy)methyl]-1,3-oxazole
CID 173184404
2-[4-[[2-(2-phenylethenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethanol
CID 54126374
[2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]methyl acetate
CID 102529485
ethyl 2-[2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]acetate
CID 58334161
[5-[(3-bromophenyl)methoxy]-2-ethylphenyl] methanesulfonate
CID 23501758
4-[[6-(3-imidazol-1-ylpropyl)naphthalen-2-yl]oxymethyl]-2-[(E)-2-phenylethenyl]-1,3-oxazole
CID 139970266
2-[(E)-2-phenylethenyl]-4-[[4-[4-(triazol-2-yl)butyl]phenoxy]methyl]-1,3-oxazole
CID 22009756
[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl methanesulfonate
CID 12992848
4-[[2-[(E)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]benzenesulfonamide
CID 131726505
ethane;3-ethylphenol;4-ethyl-2-(2-phenylethenyl)-1,3-oxazole;methane
CID 158075817
N-hydroxy-4-[2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]butanamide
CID 153406876
1-methyl-5-[3-[4-[[2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]propyl]-3-[[2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]methyl]imidazolidine-2,4-dione
CID 67717753

Frequently Asked Questions

What is the IUPAC name of [2-ethyl-5-[[2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]methoxy]phenyl] methanesulfonate?
The IUPAC name of [2-ethyl-5-[[2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]methoxy]phenyl] methanesulfonate (CID 142642853) is [2-ethyl-5-[[2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]methoxy]phenyl] methanesulfonate.
What is the SMILES notation for [2-ethyl-5-[[2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]methoxy]phenyl] methanesulfonate?
The canonical SMILES for [2-ethyl-5-[[2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]methoxy]phenyl] methanesulfonate is CCc1ccc(OCc2coc(/C=C/c3ccccc3)n2)cc1OS(C)(=O)=O.
What is the InChIKey of [2-ethyl-5-[[2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]methoxy]phenyl] methanesulfonate?
The InChIKey is WTVWMFRNHWUVHM-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H21NO5S/c1-3-17-10-11-19(13-20(17)27-28(2,23)24)25-14-18-15-26-21(22-18)12-9-16-7-5-4-6-8-16/h4-13,15H,3,14H2,1-2H3/b12-9+.
What are the key properties of [2-ethyl-5-[[2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]methoxy]phenyl] methanesulfonate?
[2-ethyl-5-[[2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]methoxy]phenyl] methanesulfonate has a molecular weight of 399.47 g/mol, XLogP of 4.32, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-5-[[2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]methoxy]phenyl] methanesulfonate is sourced from PubChem (CID 142642853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).