(4-acetylphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

C18H13F3O3 — CID 2666962

IUPAC(4-acetylphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCC(=O)c1ccc(OC(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H13F3O3/c1-12(22)14-6-8-16(9-7-14)24-17(23)10-5-13-3-2-4-15(11-13)18(19,20)21/h2-11H,1H3/b10-5+
InChIKeyIRQRSEPSTQZEGY-BJMVGYQFSA-N
MW334.29 g/mol
LogP4.53
Rot. Bonds4

About (4-acetylphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

(4-acetylphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 2666962) has the molecular formula C18H13F3O3 and a molecular weight of 334.29 g/mol. Its IUPAC name is (4-acetylphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name(4-acetylphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID2666962
Molecular FormulaC18H13F3O3
Molecular Weight334.29 g/mol
Exact Mass334.08
IUPAC Name(4-acetylphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCC(=O)c1ccc(OC(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H13F3O3/c1-12(22)14-6-8-16(9-7-14)24-17(23)10-5-13-3-2-4-15(11-13)18(19,20)21/h2-11H,1H3/b10-5+
InChIKeyIRQRSEPSTQZEGY-BJMVGYQFSA-N
XLogP4.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-cyanophenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5353230
methyl (Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5314584
(Z)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 23274083
[3-(2-acetyloxyacetyl)oxyphenyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 91732673
[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 86956358
butyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 531643
(4-acetylphenyl) 3-(4-fluorophenyl)prop-2-enoate
CID 917641
(E)-1-(3,5-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 53310694
(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl chloride
CID 5375564
(4-acetylphenyl) 3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 4813382
methyl (2Z,4E)-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoate
CID 115047717
(4-cyano-2-methoxyphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 26892097

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of (4-acetylphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 2666962) is (4-acetylphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for (4-acetylphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for (4-acetylphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is CC(=O)c1ccc(OC(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of (4-acetylphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is IRQRSEPSTQZEGY-BJMVGYQFSA-N. The full InChI is InChI=1S/C18H13F3O3/c1-12(22)14-6-8-16(9-7-14)24-17(23)10-5-13-3-2-4-15(11-13)18(19,20)21/h2-11H,1H3/b10-5+.
What are the key properties of (4-acetylphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
(4-acetylphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 334.29 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 2666962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).