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

C17H13F3O2 — CID 75849829

IUPAC3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H13F3O2/c1-22-15-8-5-12(6-9-15)7-10-16(21)13-3-2-4-14(11-13)17(18,19)20/h2-11H,1H3
InChIKeyHYKJHWBQKGLYQD-UHFFFAOYSA-N
MW306.28 g/mol
LogP4.61
Rot. Bonds4

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

3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 75849829) has the molecular formula C17H13F3O2 and a molecular weight of 306.28 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID75849829
Molecular FormulaC17H13F3O2
Molecular Weight306.28 g/mol
Exact Mass306.09
IUPAC Name3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H13F3O2/c1-22-15-8-5-12(6-9-15)7-10-16(21)13-3-2-4-14(11-13)17(18,19)20/h2-11H,1H3
InChIKeyHYKJHWBQKGLYQD-UHFFFAOYSA-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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Related Compounds

(E)-3-(4-methoxyphenyl)-1-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 6153080
(E)-1-[3-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 17391114
(E)-1-(3,5-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 53310694
3-[4-[(E)-3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]propanoic acid
CID 52614208
(E)-1-(3-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5346014
4-[3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]benzonitrile
CID 5145404
3-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 3322189
3-(4-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 2880774
(4-methoxyphenyl) 3-(trifluoromethyl)benzoate
CID 532434
(E)-1-(3-methoxyphenyl)-3-[4-methyl-3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 90090497
(E)-3-[4-(difluoromethoxy)phenyl]-1-(3-methoxyphenyl)prop-2-en-1-one
CID 6210972
(E)-3-(4-methoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one
CID 171352894

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of 3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 75849829) is 3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for 3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is COc1ccc(C=CC(=O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is HYKJHWBQKGLYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3O2/c1-22-15-8-5-12(6-9-15)7-10-16(21)13-3-2-4-14(11-13)17(18,19)20/h2-11H,1H3.
What are the key properties of 3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
3-(4-methoxyphenyl)-1-[3-(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 3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 75849829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).