ethyl 2-[2-(trifluoromethyl)benzoyl]pent-4-enoate

C15H15F3O3 — CID 13459159

IUPACethyl 2-[2-(trifluoromethyl)benzoyl]pent-4-enoate
SMILESC=CCC(C(=O)OCC)C(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C15H15F3O3/c1-3-7-11(14(20)21-4-2)13(19)10-8-5-6-9-12(10)15(16,17)18/h3,5-6,8-9,11H,1,4,7H2,2H3
InChIKeyPNNZPOCKGPTAEX-UHFFFAOYSA-N
MW300.28 g/mol
LogP3.64
Rot. Bonds6

About ethyl 2-[2-(trifluoromethyl)benzoyl]pent-4-enoate

ethyl 2-[2-(trifluoromethyl)benzoyl]pent-4-enoate (PubChem CID 13459159) has the molecular formula C15H15F3O3 and a molecular weight of 300.28 g/mol. Its IUPAC name is ethyl 2-[2-(trifluoromethyl)benzoyl]pent-4-enoate.

Molecular Properties

Compound Nameethyl 2-[2-(trifluoromethyl)benzoyl]pent-4-enoate
PubChem CID13459159
Molecular FormulaC15H15F3O3
Molecular Weight300.28 g/mol
Exact Mass300.10
IUPAC Nameethyl 2-[2-(trifluoromethyl)benzoyl]pent-4-enoate
SMILESC=CCC(C(=O)OCC)C(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C15H15F3O3/c1-3-7-11(14(20)21-4-2)13(19)10-8-5-6-9-12(10)15(16,17)18/h3,5-6,8-9,11H,1,4,7H2,2H3
InChIKeyPNNZPOCKGPTAEX-UHFFFAOYSA-N
XLogP3.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-chloro-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate
CID 86649590
2-methoxy-1-[2-(trifluoromethyl)phenyl]pentan-1-one
CID 116708193
methyl 2-(2-bromobenzoyl)pent-4-enoate
CID 170948036
butane;diethyl 2-prop-2-enylpropanedioate
CID 129080422
ethyl (Z)-2-methyl-3-[2-(trifluoromethyl)phenyl]but-2-enoate
CID 113420082
2-amino-1-[2-(trifluoromethyl)phenyl]propan-1-one;hydrochloride
CID 157105936
ethyl 2-(1,1,2,2-tetrafluorobut-3-enyl)benzoate
CID 132822384
ethyl 2-[2-(trifluoromethyl)phenoxy]butanoate
CID 64661650
methyl 2-(trifluoromethyl)benzoate
CID 2775578
ethyl 2,3-dihydroxy-3-[2-(trifluoromethyl)phenyl]propanoate
CID 171866347
ethyl 2-[2-(trifluoromethyl)anilino]propanoate
CID 55031551
but-1-ene;[2-(trifluoromethyl)phenyl] hydrogen carbonate
CID 160721930

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(trifluoromethyl)benzoyl]pent-4-enoate?
The IUPAC name of ethyl 2-[2-(trifluoromethyl)benzoyl]pent-4-enoate (CID 13459159) is ethyl 2-[2-(trifluoromethyl)benzoyl]pent-4-enoate.
What is the SMILES notation for ethyl 2-[2-(trifluoromethyl)benzoyl]pent-4-enoate?
The canonical SMILES for ethyl 2-[2-(trifluoromethyl)benzoyl]pent-4-enoate is C=CCC(C(=O)OCC)C(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of ethyl 2-[2-(trifluoromethyl)benzoyl]pent-4-enoate?
The InChIKey is PNNZPOCKGPTAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3O3/c1-3-7-11(14(20)21-4-2)13(19)10-8-5-6-9-12(10)15(16,17)18/h3,5-6,8-9,11H,1,4,7H2,2H3.
What are the key properties of ethyl 2-[2-(trifluoromethyl)benzoyl]pent-4-enoate?
ethyl 2-[2-(trifluoromethyl)benzoyl]pent-4-enoate has a molecular weight of 300.28 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(trifluoromethyl)benzoyl]pent-4-enoate is sourced from PubChem (CID 13459159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).