(E)-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one

C25H21F3O3 — CID 19570963

IUPAC(E)-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cccc(C)c2)cc1COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H21F3O3/c1-17-5-3-6-19(13-17)23(29)11-9-18-10-12-24(30-2)20(14-18)16-31-22-8-4-7-21(15-22)25(26,27)28/h3-15H,16H2,1-2H3/b11-9+
InChIKeyCFSZKMUQUIPUKS-PKNBQFBNSA-N
MW426.43 g/mol
LogP6.50
Rot. Bonds7

About (E)-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one

(E)-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one (PubChem CID 19570963) has the molecular formula C25H21F3O3 and a molecular weight of 426.43 g/mol. Its IUPAC name is (E)-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one
PubChem CID19570963
Molecular FormulaC25H21F3O3
Molecular Weight426.43 g/mol
Exact Mass426.14
IUPAC Name(E)-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cccc(C)c2)cc1COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H21F3O3/c1-17-5-3-6-19(13-17)23(29)11-9-18-10-12-24(30-2)20(14-18)16-31-22-8-4-7-21(15-22)25(26,27)28/h3-15H,16H2,1-2H3/b11-9+
InChIKeyCFSZKMUQUIPUKS-PKNBQFBNSA-N
XLogP6.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.43
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19570994
(E)-3-[4-methoxy-3-(methoxymethyl)phenyl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19570966
(E)-1-(1-ethylpyrazol-4-yl)-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-en-1-one
CID 19543466
(E)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19570905
(E)-1-(1,5-dimethylpyrazol-4-yl)-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-en-1-one
CID 19563164
(E)-3-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19571001
(E)-3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19570878
4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]benzaldehyde
CID 842707
(E)-1-(3-bromophenyl)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one
CID 19550943
(E)-1-(3-hydroxyphenyl)-3-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]prop-2-en-1-one
CID 19562837
(E)-1-[3-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19542725
(E)-3-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(3-methoxyphenyl)prop-2-en-1-one
CID 19560628

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one (CID 19570963) is (E)-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cccc(C)c2)cc1COc1cccc(C(F)(F)F)c1.
What is the InChIKey of (E)-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one?
The InChIKey is CFSZKMUQUIPUKS-PKNBQFBNSA-N. The full InChI is InChI=1S/C25H21F3O3/c1-17-5-3-6-19(13-17)23(29)11-9-18-10-12-24(30-2)20(14-18)16-31-22-8-4-7-21(15-22)25(26,27)28/h3-15H,16H2,1-2H3/b11-9+.
What are the key properties of (E)-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one?
(E)-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one has a molecular weight of 426.43 g/mol, XLogP of 6.50, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19570963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).