(E)-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

C17H13F3O2 — CID 11077623

IUPAC(E)-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C17H13F3O2/c1-22-15-9-5-13(6-10-15)16(21)11-4-12-2-7-14(8-3-12)17(18,19)20/h2-11H,1H3/b11-4+
InChIKeyVAXLEWGXMBDXEN-NYYWCZLTSA-N
MW306.28 g/mol
LogP4.61
Rot. Bonds4

About (E)-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 11077623) has the molecular formula C17H13F3O2 and a molecular weight of 306.28 g/mol. Its IUPAC name is (E)-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID11077623
Molecular FormulaC17H13F3O2
Molecular Weight306.28 g/mol
Exact Mass306.09
IUPAC Name(E)-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C17H13F3O2/c1-22-15-9-5-13(6-10-15)16(21)11-4-12-2-7-14(8-3-12)17(18,19)20/h2-11H,1H3/b11-4+
InChIKeyVAXLEWGXMBDXEN-NYYWCZLTSA-N
XLogP4.61
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 ≤ 54.61
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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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 11077623) is (E)-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (E)-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is VAXLEWGXMBDXEN-NYYWCZLTSA-N. The full InChI is InChI=1S/C17H13F3O2/c1-22-15-9-5-13(6-10-15)16(21)11-4-12-2-7-14(8-3-12)17(18,19)20/h2-11H,1H3/b11-4+.
What are the key properties of (E)-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 306.28 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 11077623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).