1,2,3-trimethoxy-5-[(E)-2-(2,2,2-trifluoroethoxy)ethenyl]benzene

C13H15F3O4 — CID 132528887

IUPAC1,2,3-trimethoxy-5-[(E)-2-(2,2,2-trifluoroethoxy)ethenyl]benzene
SMILESCOc1cc(/C=C/OCC(F)(F)F)cc(OC)c1OC
InChIInChI=1S/C13H15F3O4/c1-17-10-6-9(4-5-20-8-13(14,15)16)7-11(18-2)12(10)19-3/h4-7H,8H2,1-3H3/b5-4+
InChIKeyPAXNKVQCAXIFPT-SNAWJCMRSA-N
MW292.25 g/mol
LogP3.26
Rot. Bonds6

About 1,2,3-trimethoxy-5-[(E)-2-(2,2,2-trifluoroethoxy)ethenyl]benzene

1,2,3-trimethoxy-5-[(E)-2-(2,2,2-trifluoroethoxy)ethenyl]benzene (PubChem CID 132528887) has the molecular formula C13H15F3O4 and a molecular weight of 292.25 g/mol. Its IUPAC name is 1,2,3-trimethoxy-5-[(E)-2-(2,2,2-trifluoroethoxy)ethenyl]benzene.

Molecular Properties

Compound Name1,2,3-trimethoxy-5-[(E)-2-(2,2,2-trifluoroethoxy)ethenyl]benzene
PubChem CID132528887
Molecular FormulaC13H15F3O4
Molecular Weight292.25 g/mol
Exact Mass292.09
IUPAC Name1,2,3-trimethoxy-5-[(E)-2-(2,2,2-trifluoroethoxy)ethenyl]benzene
SMILESCOc1cc(/C=C/OCC(F)(F)F)cc(OC)c1OC
InChIInChI=1S/C13H15F3O4/c1-17-10-6-9(4-5-20-8-13(14,15)16)7-11(18-2)12(10)19-3/h4-7H,8H2,1-3H3/b5-4+
InChIKeyPAXNKVQCAXIFPT-SNAWJCMRSA-N
XLogP3.26
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1,2,3-trimethoxy-5-[(E)-2-(trifluoromethylselanyl)ethenyl]benzene
CID 122369230
5-[(E)-3,3-dimethylbut-1-enyl]-1,2,3-trimethoxybenzene
CID 20785899
2,3-dimethoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenol
CID 69302242
5-[2-(4-fluoro-3-methoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene
CID 175460440
1,2,3-trimethoxy-5-[2-(2,4,5-trimethoxyphenyl)ethenyl]benzene
CID 85446251
1,2,3-trimethoxy-5-[(E)-3-methylpent-1-enyl]benzene
CID 142222347
1,2,3-trimethoxy-5-[2-[[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]sulfinylmethylsulfinyl]ethenyl]benzene
CID 173037244
6-(trifluoromethyl)-4-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1H-pyrimidin-2-one
CID 2844452
3-(dipropylamino)-N-[2-(2,2,2-trifluoroethoxy)-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]propanamide
CID 167072051
5-[(E)-2-[4-(bromomethyl)phenyl]ethenyl]-1,2,3-trimethoxybenzene
CID 102253112
5-[(Z)-5-bromopent-1-enyl]-1,2,3-trimethoxybenzene
CID 67644714
4,4-dimethyl-1-(3,4,5-trimethoxyphenyl)pent-1-en-3-ol
CID 3045164

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethoxy-5-[(E)-2-(2,2,2-trifluoroethoxy)ethenyl]benzene?
The IUPAC name of 1,2,3-trimethoxy-5-[(E)-2-(2,2,2-trifluoroethoxy)ethenyl]benzene (CID 132528887) is 1,2,3-trimethoxy-5-[(E)-2-(2,2,2-trifluoroethoxy)ethenyl]benzene.
What is the SMILES notation for 1,2,3-trimethoxy-5-[(E)-2-(2,2,2-trifluoroethoxy)ethenyl]benzene?
The canonical SMILES for 1,2,3-trimethoxy-5-[(E)-2-(2,2,2-trifluoroethoxy)ethenyl]benzene is COc1cc(/C=C/OCC(F)(F)F)cc(OC)c1OC.
What is the InChIKey of 1,2,3-trimethoxy-5-[(E)-2-(2,2,2-trifluoroethoxy)ethenyl]benzene?
The InChIKey is PAXNKVQCAXIFPT-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H15F3O4/c1-17-10-6-9(4-5-20-8-13(14,15)16)7-11(18-2)12(10)19-3/h4-7H,8H2,1-3H3/b5-4+.
What are the key properties of 1,2,3-trimethoxy-5-[(E)-2-(2,2,2-trifluoroethoxy)ethenyl]benzene?
1,2,3-trimethoxy-5-[(E)-2-(2,2,2-trifluoroethoxy)ethenyl]benzene has a molecular weight of 292.25 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethoxy-5-[(E)-2-(2,2,2-trifluoroethoxy)ethenyl]benzene is sourced from PubChem (CID 132528887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).