methyl 4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzoate

C17H13F3O3 — CID 66707351

IUPACmethyl 4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C17H13F3O3/c1-22-16(21)14-8-4-12(5-9-14)2-3-13-6-10-15(11-7-13)23-17(18,19)20/h2-11H,1H3/b3-2+
InChIKeyOLAMMNQKFKFDHU-NSCUHMNNSA-N
MW322.28 g/mol
LogP4.54
Rot. Bonds4

About methyl 4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzoate

methyl 4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzoate (PubChem CID 66707351) has the molecular formula C17H13F3O3 and a molecular weight of 322.28 g/mol. Its IUPAC name is methyl 4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzoate
PubChem CID66707351
Molecular FormulaC17H13F3O3
Molecular Weight322.28 g/mol
Exact Mass322.08
IUPAC Namemethyl 4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C17H13F3O3/c1-22-16(21)14-8-4-12(5-9-14)2-3-13-6-10-15(11-7-13)23-17(18,19)20/h2-11H,1H3/b3-2+
InChIKeyOLAMMNQKFKFDHU-NSCUHMNNSA-N
XLogP4.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 77432563
4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
CID 59310556
1,4-bis[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzene
CID 23625072
methyl 4-(amino-fluoro-iodomethoxy)benzoate
CID 140697614
(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 735857
methyl 4-(2-bromo-1,1-difluoroethoxy)benzoate
CID 177342628
1-[(Z)-prop-1-enyl]-4-(trifluoromethoxy)benzene
CID 153000469
1-(2-phenylethenyl)-4-(trifluoromethoxy)benzene
CID 138115533
methyl 4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate
CID 2844299
[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2,2-pentafluoroethoxy)benzoate
CID 154967135
1-(4-iodophenyl)-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 71834051
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethoxy)benzoate
CID 36828339

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzoate?
The IUPAC name of methyl 4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzoate (CID 66707351) is methyl 4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzoate?
The canonical SMILES for methyl 4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzoate is COC(=O)c1ccc(/C=C/c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of methyl 4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzoate?
The InChIKey is OLAMMNQKFKFDHU-NSCUHMNNSA-N. The full InChI is InChI=1S/C17H13F3O3/c1-22-16(21)14-8-4-12(5-9-14)2-3-13-6-10-15(11-7-13)23-17(18,19)20/h2-11H,1H3/b3-2+.
What are the key properties of methyl 4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzoate?
methyl 4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzoate has a molecular weight of 322.28 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzoate is sourced from PubChem (CID 66707351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).