ethyl (E)-3-[4-methoxy-3-methyl-5-(trifluoromethyl)phenyl]prop-2-enoate

C14H15F3O3 — CID 90442045

IUPACethyl (E)-3-[4-methoxy-3-methyl-5-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(C)c(OC)c(C(F)(F)F)c1
InChIInChI=1S/C14H15F3O3/c1-4-20-12(18)6-5-10-7-9(2)13(19-3)11(8-10)14(15,16)17/h5-8H,4H2,1-3H3/b6-5+
InChIKeyUWHZPMISWUVVER-AATRIKPKSA-N
MW288.27 g/mol
LogP3.60
Rot. Bonds4

About ethyl (E)-3-[4-methoxy-3-methyl-5-(trifluoromethyl)phenyl]prop-2-enoate

ethyl (E)-3-[4-methoxy-3-methyl-5-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 90442045) has the molecular formula C14H15F3O3 and a molecular weight of 288.27 g/mol. Its IUPAC name is ethyl (E)-3-[4-methoxy-3-methyl-5-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-methoxy-3-methyl-5-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID90442045
Molecular FormulaC14H15F3O3
Molecular Weight288.27 g/mol
Exact Mass288.10
IUPAC Nameethyl (E)-3-[4-methoxy-3-methyl-5-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(C)c(OC)c(C(F)(F)F)c1
InChIInChI=1S/C14H15F3O3/c1-4-20-12(18)6-5-10-7-9(2)13(19-3)11(8-10)14(15,16)17/h5-8H,4H2,1-3H3/b6-5+
InChIKeyUWHZPMISWUVVER-AATRIKPKSA-N
XLogP3.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-(3,5-dichloro-4-methoxyphenyl)prop-2-enoate
CID 67390103
ethyl 3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enoate
CID 169480857
ethyl 3-[3,5-dimethoxy-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate
CID 91205025
ethyl (E)-3-(3,5-dihydroxyphenyl)prop-2-enoate
CID 131872620
ethyl (E)-3-[3-methyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate
CID 87382050
ethyl 3-(6-fluoro-5-methyl-3-pyridinyl)prop-2-enoate
CID 169480130
4-(3-ethoxy-3-oxoprop-1-enyl)-3-(trifluoromethyl)benzoic acid
CID 169481061
ethyl 3-(3-bromo-5-methoxyphenyl)prop-2-enoate
CID 78141627
ethyl 3-[2-amino-4-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 91009964
1-[4-methoxy-3-methyl-5-(trifluoromethyl)phenyl]ethanone
CID 170996803
ethyl (E)-3-[3,5-difluoro-4-(hydroxymethyl)phenyl]prop-2-enoate
CID 118464785
(E)-1-chloro-4-(4-methoxy-3,5-dimethylphenyl)but-3-en-2-one
CID 83056822

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-methoxy-3-methyl-5-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-methoxy-3-methyl-5-(trifluoromethyl)phenyl]prop-2-enoate (CID 90442045) is ethyl (E)-3-[4-methoxy-3-methyl-5-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-methoxy-3-methyl-5-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-methoxy-3-methyl-5-(trifluoromethyl)phenyl]prop-2-enoate is CCOC(=O)/C=C/c1cc(C)c(OC)c(C(F)(F)F)c1.
What is the InChIKey of ethyl (E)-3-[4-methoxy-3-methyl-5-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is UWHZPMISWUVVER-AATRIKPKSA-N. The full InChI is InChI=1S/C14H15F3O3/c1-4-20-12(18)6-5-10-7-9(2)13(19-3)11(8-10)14(15,16)17/h5-8H,4H2,1-3H3/b6-5+.
What are the key properties of ethyl (E)-3-[4-methoxy-3-methyl-5-(trifluoromethyl)phenyl]prop-2-enoate?
ethyl (E)-3-[4-methoxy-3-methyl-5-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 288.27 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-methoxy-3-methyl-5-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 90442045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).