ethyl 4-[3-formyl-5-(trifluoromethoxy)phenyl]but-3-enoate

C14H13F3O4 — CID 170797043

IUPACethyl 4-[3-formyl-5-(trifluoromethoxy)phenyl]but-3-enoate
SMILESCCOC(=O)CC=Cc1cc(C=O)cc(OC(F)(F)F)c1
InChIInChI=1S/C14H13F3O4/c1-2-20-13(19)5-3-4-10-6-11(9-18)8-12(7-10)21-14(15,16)17/h3-4,6-9H,2,5H2,1H3
InChIKeyRQQORXPIXPNILX-UHFFFAOYSA-N
MW302.25 g/mol
LogP3.36
Rot. Bonds6

About ethyl 4-[3-formyl-5-(trifluoromethoxy)phenyl]but-3-enoate

ethyl 4-[3-formyl-5-(trifluoromethoxy)phenyl]but-3-enoate (PubChem CID 170797043) has the molecular formula C14H13F3O4 and a molecular weight of 302.25 g/mol. Its IUPAC name is ethyl 4-[3-formyl-5-(trifluoromethoxy)phenyl]but-3-enoate.

Molecular Properties

Compound Nameethyl 4-[3-formyl-5-(trifluoromethoxy)phenyl]but-3-enoate
PubChem CID170797043
Molecular FormulaC14H13F3O4
Molecular Weight302.25 g/mol
Exact Mass302.08
IUPAC Nameethyl 4-[3-formyl-5-(trifluoromethoxy)phenyl]but-3-enoate
SMILESCCOC(=O)CC=Cc1cc(C=O)cc(OC(F)(F)F)c1
InChIInChI=1S/C14H13F3O4/c1-2-20-13(19)5-3-4-10-6-11(9-18)8-12(7-10)21-14(15,16)17/h3-4,6-9H,2,5H2,1H3
InChIKeyRQQORXPIXPNILX-UHFFFAOYSA-N
XLogP3.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-formyl-5-(trifluoromethoxy)benzoate
CID 164892904
3-(4-hydroxybut-1-enyl)-5-(trifluoromethoxy)benzaldehyde
CID 170477457
ethyl 4-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-enoate
CID 170796694
3-(4-sulfanylbut-1-enyl)-5-(trifluoromethoxy)benzaldehyde
CID 170479239
ethyl 4-(4-hydroxy-3,5-dimethylphenyl)but-3-enoate
CID 170796048
ethyl 4-(3,5-dichloro-4-fluorophenyl)but-3-enoate
CID 170795936
3-formyl-5-(trifluoromethoxy)benzoic acid
CID 154727146
ethyl 4-(4-ethylphenyl)but-3-enoate
CID 170795670
3-[(E)-2-cyclopropylethenyl]-5-(trifluoromethoxy)benzaldehyde
CID 122476271
ethyl 4-(3-chloro-5-hydroxyphenyl)but-3-enoate
CID 170795714
methyl 4-(3-chloro-5-formylphenyl)but-3-enoate
CID 170500784
ethyl 2-[2-cyano-6-formyl-4-(trifluoromethoxy)phenyl]acetate
CID 134654296

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-formyl-5-(trifluoromethoxy)phenyl]but-3-enoate?
The IUPAC name of ethyl 4-[3-formyl-5-(trifluoromethoxy)phenyl]but-3-enoate (CID 170797043) is ethyl 4-[3-formyl-5-(trifluoromethoxy)phenyl]but-3-enoate.
What is the SMILES notation for ethyl 4-[3-formyl-5-(trifluoromethoxy)phenyl]but-3-enoate?
The canonical SMILES for ethyl 4-[3-formyl-5-(trifluoromethoxy)phenyl]but-3-enoate is CCOC(=O)CC=Cc1cc(C=O)cc(OC(F)(F)F)c1.
What is the InChIKey of ethyl 4-[3-formyl-5-(trifluoromethoxy)phenyl]but-3-enoate?
The InChIKey is RQQORXPIXPNILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3O4/c1-2-20-13(19)5-3-4-10-6-11(9-18)8-12(7-10)21-14(15,16)17/h3-4,6-9H,2,5H2,1H3.
What are the key properties of ethyl 4-[3-formyl-5-(trifluoromethoxy)phenyl]but-3-enoate?
ethyl 4-[3-formyl-5-(trifluoromethoxy)phenyl]but-3-enoate has a molecular weight of 302.25 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-formyl-5-(trifluoromethoxy)phenyl]but-3-enoate is sourced from PubChem (CID 170797043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).