(E)-4,4,4-trifluoro-3-(4-methoxyphenyl)-1-phenylbut-2-en-1-one

C17H13F3O2 — CID 101424636

IUPAC(E)-4,4,4-trifluoro-3-(4-methoxyphenyl)-1-phenylbut-2-en-1-one
SMILESCOc1ccc(/C(=C\C(=O)c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C17H13F3O2/c1-22-14-9-7-12(8-10-14)15(17(18,19)20)11-16(21)13-5-3-2-4-6-13/h2-11H,1H3/b15-11+
InChIKeyUPGCAWZWGBXTMM-RVDMUPIBSA-N
MW306.28 g/mol
LogP4.52
Rot. Bonds4

About (E)-4,4,4-trifluoro-3-(4-methoxyphenyl)-1-phenylbut-2-en-1-one

(E)-4,4,4-trifluoro-3-(4-methoxyphenyl)-1-phenylbut-2-en-1-one (PubChem CID 101424636) has the molecular formula C17H13F3O2 and a molecular weight of 306.28 g/mol. Its IUPAC name is (E)-4,4,4-trifluoro-3-(4-methoxyphenyl)-1-phenylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-4,4,4-trifluoro-3-(4-methoxyphenyl)-1-phenylbut-2-en-1-one
PubChem CID101424636
Molecular FormulaC17H13F3O2
Molecular Weight306.28 g/mol
Exact Mass306.09
IUPAC Name(E)-4,4,4-trifluoro-3-(4-methoxyphenyl)-1-phenylbut-2-en-1-one
SMILESCOc1ccc(/C(=C\C(=O)c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C17H13F3O2/c1-22-14-9-7-12(8-10-14)15(17(18,19)20)11-16(21)13-5-3-2-4-6-13/h2-11H,1H3/b15-11+
InChIKeyUPGCAWZWGBXTMM-RVDMUPIBSA-N
XLogP4.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Avobenzone
CID 51040
4'-Methoxyacetophenone
CID 7476
4-Methoxybenzaldehyde
CID 31244
Anisylacetone
CID 61007
1-(4-Methoxyphenyl)-1-penten-3-one
CID 5803450
4'-Methoxychalcone
CID 641818
1-(p-Methoxyphenyl)-2-propanone
CID 31231
4'-Methoxyflavone
CID 77793
2'-Methoxyacetophenone
CID 68481
3-Methylchromone
CID 66569
Bromomethyl 4-methoxyphenyl ketone
CID 4965
1-(4-Methoxy-phenyl)-2-phenyl-ethane-1,2-dione
CID 31494

Frequently Asked Questions

What is the IUPAC name of (E)-4,4,4-trifluoro-3-(4-methoxyphenyl)-1-phenylbut-2-en-1-one?
The IUPAC name of (E)-4,4,4-trifluoro-3-(4-methoxyphenyl)-1-phenylbut-2-en-1-one (CID 101424636) is (E)-4,4,4-trifluoro-3-(4-methoxyphenyl)-1-phenylbut-2-en-1-one.
What is the SMILES notation for (E)-4,4,4-trifluoro-3-(4-methoxyphenyl)-1-phenylbut-2-en-1-one?
The canonical SMILES for (E)-4,4,4-trifluoro-3-(4-methoxyphenyl)-1-phenylbut-2-en-1-one is COc1ccc(/C(=C\C(=O)c2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of (E)-4,4,4-trifluoro-3-(4-methoxyphenyl)-1-phenylbut-2-en-1-one?
The InChIKey is UPGCAWZWGBXTMM-RVDMUPIBSA-N. The full InChI is InChI=1S/C17H13F3O2/c1-22-14-9-7-12(8-10-14)15(17(18,19)20)11-16(21)13-5-3-2-4-6-13/h2-11H,1H3/b15-11+.
What are the key properties of (E)-4,4,4-trifluoro-3-(4-methoxyphenyl)-1-phenylbut-2-en-1-one?
(E)-4,4,4-trifluoro-3-(4-methoxyphenyl)-1-phenylbut-2-en-1-one has a molecular weight of 306.28 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4,4-trifluoro-3-(4-methoxyphenyl)-1-phenylbut-2-en-1-one is sourced from PubChem (CID 101424636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).